Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1276. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --- TS3 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.30622 0.3702 -0.3998 H -4.38501 0.254 -0.39937 H -2.92988 1.38936 -0.40084 C -0.21357 0.3702 -0.39938 H -0.59026 1.38927 -0.39873 H 0.8652 0.25421 -0.39979 C -1.02432 -0.69593 -0.39961 H -0.56626 -1.684 -0.4001 C -2.49553 -0.6959 -0.39918 H -2.95373 -1.68379 -0.39835 C -2.37203 1.2077 -1.97016 H -2.7751 0.24142 -2.24172 H -3.13727 1.95405 -1.80382 C -1.07274 1.45348 -1.85409 H -0.6697 2.41963 -1.58205 H -0.3074 0.70782 -2.02305 Add virtual bond connecting atoms C11 and H3 Dist= 3.17D+00. Add virtual bond connecting atoms H13 and H3 Dist= 2.88D+00. Add virtual bond connecting atoms C14 and H5 Dist= 2.90D+00. Add virtual bond connecting atoms H15 and H5 Dist= 2.97D+00. Add virtual bond connecting atoms H16 and C4 Dist= 3.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.085 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0864 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.3393 calculate D2E/DX2 analytically ! ! R4 R(3,11) 1.6754 calculate D2E/DX2 analytically ! ! R5 R(3,13) 1.5265 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0865 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.085 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.3394 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.6611 calculate D2E/DX2 analytically ! ! R10 R(5,14) 1.5346 calculate D2E/DX2 analytically ! ! R11 R(5,15) 1.5711 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0891 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4712 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.089 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0818 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3274 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0818 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.415 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.1024 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 122.4827 calculate D2E/DX2 analytically ! ! A4 A(1,3,11) 90.8318 calculate D2E/DX2 analytically ! ! A5 A(1,3,13) 107.5079 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 116.4235 calculate D2E/DX2 analytically ! ! A7 A(5,4,7) 122.4617 calculate D2E/DX2 analytically ! ! A8 A(5,4,16) 77.8982 calculate D2E/DX2 analytically ! ! A9 A(6,4,7) 121.1148 calculate D2E/DX2 analytically ! ! A10 A(6,4,16) 94.4463 calculate D2E/DX2 analytically ! ! A11 A(7,4,16) 97.3209 calculate D2E/DX2 analytically ! ! A12 A(4,5,14) 98.4927 calculate D2E/DX2 analytically ! ! A13 A(4,5,15) 129.2155 calculate D2E/DX2 analytically ! ! A14 A(4,7,8) 117.8761 calculate D2E/DX2 analytically ! ! A15 A(4,7,9) 127.2506 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.8733 calculate D2E/DX2 analytically ! ! A17 A(1,9,7) 127.2515 calculate D2E/DX2 analytically ! ! A18 A(1,9,10) 117.8671 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 114.8815 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 102.0029 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 102.9401 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.0382 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 123.5128 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 123.449 calculate D2E/DX2 analytically ! ! A25 A(5,14,11) 112.5146 calculate D2E/DX2 analytically ! ! A26 A(5,14,16) 84.0794 calculate D2E/DX2 analytically ! ! A27 A(11,14,15) 123.5128 calculate D2E/DX2 analytically ! ! A28 A(11,14,16) 123.449 calculate D2E/DX2 analytically ! ! A29 A(15,14,16) 113.0382 calculate D2E/DX2 analytically ! ! A30 A(4,16,14) 91.5699 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,11) -110.4823 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,13) -74.4527 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,11) 69.5126 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,13) 105.5422 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,7) -179.9989 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,10) 0.0072 calculate D2E/DX2 analytically ! ! D7 D(3,1,9,7) 0.0065 calculate D2E/DX2 analytically ! ! D8 D(3,1,9,10) -179.9874 calculate D2E/DX2 analytically ! ! D9 D(1,3,11,12) 7.3875 calculate D2E/DX2 analytically ! ! D10 D(1,3,11,14) -121.5168 calculate D2E/DX2 analytically ! ! D11 D(6,4,5,14) 106.4622 calculate D2E/DX2 analytically ! ! D12 D(6,4,5,15) 76.5616 calculate D2E/DX2 analytically ! ! D13 D(7,4,5,14) -73.5407 calculate D2E/DX2 analytically ! ! D14 D(7,4,5,15) -103.4413 calculate D2E/DX2 analytically ! ! D15 D(16,4,5,14) 17.4941 calculate D2E/DX2 analytically ! ! D16 D(16,4,5,15) -12.4065 calculate D2E/DX2 analytically ! ! D17 D(5,4,7,8) -179.9896 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,9) 0.0058 calculate D2E/DX2 analytically ! ! D19 D(6,4,7,8) 0.0074 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,9) -179.9973 calculate D2E/DX2 analytically ! ! D21 D(16,4,7,8) 99.7279 calculate D2E/DX2 analytically ! ! D22 D(16,4,7,9) -80.2768 calculate D2E/DX2 analytically ! ! D23 D(5,4,16,14) -24.9553 calculate D2E/DX2 analytically ! ! D24 D(6,4,16,14) -141.0476 calculate D2E/DX2 analytically ! ! D25 D(7,4,16,14) 96.7736 calculate D2E/DX2 analytically ! ! D26 D(4,5,14,11) 96.8574 calculate D2E/DX2 analytically ! ! D27 D(4,5,14,16) -26.9833 calculate D2E/DX2 analytically ! ! D28 D(4,7,9,1) 0.0715 calculate D2E/DX2 analytically ! ! D29 D(4,7,9,10) -179.9344 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,1) -179.933 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,10) 0.0611 calculate D2E/DX2 analytically ! ! D32 D(3,11,14,5) 16.1381 calculate D2E/DX2 analytically ! ! D33 D(3,11,14,15) -65.8846 calculate D2E/DX2 analytically ! ! D34 D(3,11,14,16) 114.1861 calculate D2E/DX2 analytically ! ! D35 D(12,11,14,5) -97.9459 calculate D2E/DX2 analytically ! ! D36 D(12,11,14,15) -179.9686 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,16) 0.1021 calculate D2E/DX2 analytically ! ! D38 D(13,11,14,5) 82.1248 calculate D2E/DX2 analytically ! ! D39 D(13,11,14,15) 0.1021 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,16) -179.8272 calculate D2E/DX2 analytically ! ! D41 D(5,14,16,4) 17.0756 calculate D2E/DX2 analytically ! ! D42 D(11,14,16,4) -96.0583 calculate D2E/DX2 analytically ! ! D43 D(15,14,16,4) 84.0057 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.306216 0.370203 -0.399801 2 1 0 -4.385012 0.254002 -0.399371 3 1 0 -2.929884 1.389357 -0.400839 4 6 0 -0.213567 0.370199 -0.399380 5 1 0 -0.590259 1.389272 -0.398728 6 1 0 0.865199 0.254206 -0.399793 7 6 0 -1.024323 -0.695928 -0.399611 8 1 0 -0.566260 -1.684002 -0.400103 9 6 0 -2.495529 -0.695896 -0.399178 10 1 0 -2.953731 -1.683789 -0.398347 11 6 0 -2.372035 1.207695 -1.970156 12 1 0 -2.775101 0.241417 -2.241719 13 1 0 -3.137274 1.954051 -1.803824 14 6 0 -1.072744 1.453480 -1.854090 15 1 0 -0.669696 2.419632 -1.582050 16 1 0 -0.307402 0.707821 -2.023050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085036 0.000000 3 H 1.086417 1.845652 0.000000 4 C 3.092649 4.173063 2.901218 0.000000 5 H 2.900849 3.960933 2.339626 1.086465 0.000000 6 H 4.173027 5.250211 3.961215 1.084984 1.845734 7 C 2.518665 3.492363 2.824815 1.339385 2.129899 8 H 3.424488 4.282374 3.877145 2.084259 3.073368 9 C 1.339321 2.114817 2.130011 2.518712 2.824532 10 H 2.084018 2.409066 3.073240 3.424524 3.876816 11 C 2.010000 2.725614 1.675396 2.797806 2.382662 12 H 1.921283 2.446674 2.174985 3.157888 3.080215 13 H 2.123298 2.533674 1.526518 3.609586 2.963200 14 C 2.876950 3.811308 2.359029 2.006953 1.534598 15 H 3.542472 4.460073 2.750486 2.409758 1.571051 16 H 3.426632 4.412390 3.158081 1.661053 1.784042 6 7 8 9 10 6 H 0.000000 7 C 2.114958 0.000000 8 H 2.409507 1.089088 0.000000 9 C 3.492447 1.471206 2.167587 0.000000 10 H 4.282529 2.167599 2.387472 1.088982 0.000000 11 C 3.722212 2.811888 3.753371 2.471210 3.342100 12 H 4.079784 2.708726 3.460891 2.086066 2.671393 13 H 4.569526 3.668619 4.670757 3.067097 3.904220 14 C 2.703490 2.595728 3.494910 2.959882 3.936973 15 H 2.905633 3.351214 4.271710 3.799916 4.843142 16 H 2.053222 2.262751 2.902030 3.065172 3.919504 11 12 13 14 15 11 C 0.000000 12 H 1.081620 0.000000 13 H 1.081806 1.804449 0.000000 14 C 1.327418 2.125412 2.124943 0.000000 15 H 2.125412 3.100406 2.520891 1.081620 0.000000 16 H 2.124943 2.520891 3.099891 1.081806 1.804449 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576811 -0.027449 0.470170 2 1 0 -2.657357 0.063261 0.431469 3 1 0 -1.047170 0.738952 1.029108 4 6 0 1.468769 -0.559897 0.396568 5 1 0 1.256697 0.335090 0.974868 6 1 0 2.513069 -0.839845 0.305694 7 6 0 0.504081 -1.289118 -0.179251 8 1 0 0.801109 -2.172933 -0.742063 9 6 0 -0.944777 -1.036152 -0.143696 10 1 0 -1.550152 -1.762872 -0.683401 11 6 0 -0.405996 1.363280 -0.387247 12 1 0 -0.932849 0.795416 -1.142137 13 1 0 -1.055924 2.011195 0.185557 14 6 0 0.902983 1.275770 -0.184872 15 1 0 1.429761 1.843271 0.570344 16 1 0 1.553322 0.629861 -0.759470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6324354 4.2159542 2.4851747 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.979741822479 -0.051870608071 0.888492152241 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -5.021676041353 0.119546574617 0.815358394096 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -1.978864308460 1.396416775392 1.944731649949 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.775570902235 -1.058052231808 0.749404781304 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.374813334355 0.633228022117 1.842233528097 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 4.749011449932 -1.587076398973 0.577678481125 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 0.952575708305 -2.436079661812 -0.338735060097 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 1.513876824213 -4.106248067978 -1.402296100978 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 -1.785370472657 -1.958044217102 -0.271545392729 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.929363250589 -3.331346208304 -1.291439958030 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -0.767220524681 2.576225793814 -0.731791134290 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -1.762828573442 1.503118157497 -2.158326423416 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -1.995406587361 3.800606916545 0.350651178980 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 1.706390481485 2.410856511172 -0.349357518002 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.701857413311 3.483276542618 1.077793199149 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.935354106142 1.190264169305 -1.435190919532 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2481172271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.240525186853 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.0114 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.62D-02 Max=7.78D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.58D-03 Max=2.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.94D-04 Max=4.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=8.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.83D-05 Max=1.65D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.29D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.59D-07 Max=6.72D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.58D-07 Max=1.38D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.73D-08 Max=1.83D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.03D-09 Max=1.82D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.13272 -0.99569 -0.95216 -0.79725 -0.78345 Alpha occ. eigenvalues -- -0.64413 -0.62369 -0.60728 -0.56246 -0.52348 Alpha occ. eigenvalues -- -0.50853 -0.47325 -0.45325 -0.42661 -0.41897 Alpha occ. eigenvalues -- -0.32768 -0.31978 Alpha virt. eigenvalues -- 0.01506 0.04177 0.08871 0.16853 0.19262 Alpha virt. eigenvalues -- 0.19919 0.20755 0.21410 0.21438 0.21917 Alpha virt. eigenvalues -- 0.22568 0.22944 0.23383 0.23678 0.23980 Alpha virt. eigenvalues -- 0.24234 0.24644 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.13272 -0.99569 -0.95216 -0.79725 -0.78345 1 1 C 1S 0.29844 0.46689 0.10059 0.37705 -0.11199 2 1PX 0.09638 0.03982 0.03077 -0.09894 0.02393 3 1PY 0.00210 -0.04031 -0.16114 -0.04679 -0.26700 4 1PZ -0.04660 -0.06723 -0.04817 0.03233 -0.09767 5 2 H 1S 0.09554 0.19498 0.02805 0.22708 -0.07712 6 3 H 1S 0.19199 0.20307 -0.05630 0.11307 -0.20599 7 4 C 1S 0.34108 -0.41437 0.22297 0.24584 -0.25266 8 1PX -0.08836 0.00941 -0.09754 0.14092 -0.00264 9 1PY 0.04882 -0.01860 -0.15773 0.16154 0.20137 10 1PZ -0.04214 0.04094 -0.06268 0.09654 0.04074 11 5 H 1S 0.22525 -0.20939 -0.01498 0.21610 0.03914 12 6 H 1S 0.11479 -0.18437 0.08203 0.16209 -0.15024 13 7 C 1S 0.29421 -0.17631 0.47401 -0.34285 -0.11450 14 1PX 0.00499 -0.20379 -0.03432 0.12511 -0.28679 15 1PY 0.10810 -0.05315 0.00156 0.12010 -0.02235 16 1PZ 0.03841 -0.03964 0.02337 0.09655 -0.06944 17 8 H 1S 0.08851 -0.07447 0.20803 -0.22200 -0.06409 18 9 C 1S 0.28477 0.33004 0.39388 -0.06132 0.36950 19 1PX 0.04113 -0.14283 0.08443 -0.25745 -0.05935 20 1PY 0.09535 0.12217 -0.04552 0.17112 -0.11342 21 1PZ 0.03174 0.04856 0.00778 0.13041 -0.05147 22 10 H 1S 0.08594 0.13672 0.17295 -0.05072 0.24625 23 11 C 1S 0.37904 0.16034 -0.38936 -0.35116 -0.18821 24 1PX 0.07000 -0.15182 -0.11087 -0.04662 0.27269 25 1PY -0.07297 -0.03305 -0.04151 -0.04921 -0.01491 26 1PZ 0.05055 0.01519 -0.03975 0.05474 -0.03272 27 12 H 1S 0.17932 0.13822 -0.10916 -0.14853 -0.12950 28 13 H 1S 0.15895 0.12569 -0.17527 -0.13878 -0.21409 29 14 C 1S 0.39820 -0.20688 -0.36734 -0.03046 0.36241 30 1PX -0.07783 -0.12416 0.12699 0.25159 0.13857 31 1PY -0.07533 0.06724 -0.06085 -0.08802 0.02482 32 1PZ 0.02056 -0.02486 0.00093 0.09838 0.01210 33 15 H 1S 0.16130 -0.12066 -0.15733 0.07297 0.22321 34 16 H 1S 0.20687 -0.18060 -0.09135 0.08631 0.17810 6 7 8 9 10 O O O O O Eigenvalues -- -0.64413 -0.62369 -0.60728 -0.56246 -0.52348 1 1 C 1S -0.21612 -0.10051 -0.12961 -0.02721 0.05929 2 1PX 0.08789 0.38642 0.01596 -0.05844 0.48198 3 1PY -0.18426 0.04731 0.02303 0.31765 -0.04640 4 1PZ -0.25373 0.05762 0.03564 0.02797 0.07146 5 2 H 1S -0.17015 -0.29671 -0.07547 0.04738 -0.31994 6 3 H 1S -0.24678 0.11996 0.03788 0.12162 0.17169 7 4 C 1S 0.22869 0.00807 0.13860 -0.09845 -0.06459 8 1PX 0.21209 -0.26691 0.22682 0.11616 0.46225 9 1PY 0.06223 0.20469 0.04616 0.28243 -0.11178 10 1PZ 0.05649 0.16361 0.23621 -0.01796 -0.10628 11 5 H 1S 0.06536 0.19856 0.18476 0.09712 -0.18003 12 6 H 1S 0.23224 -0.20455 0.19515 -0.02031 0.31778 13 7 C 1S -0.23866 -0.02359 -0.06965 0.01526 -0.04713 14 1PX 0.00522 -0.25834 -0.10550 -0.19819 -0.04448 15 1PY 0.13836 0.27572 -0.15466 -0.12023 -0.20252 16 1PZ 0.05147 0.18586 0.01511 -0.26239 -0.16867 17 8 H 1S -0.20304 -0.26472 0.02807 0.13500 0.14724 18 9 C 1S 0.15935 0.05680 0.13583 -0.04596 0.05299 19 1PX -0.17349 0.30143 -0.05799 0.16984 0.06444 20 1PY 0.01955 0.14525 -0.25165 -0.13033 0.21186 21 1PZ -0.10981 0.12745 -0.10089 -0.23318 0.17474 22 10 H 1S 0.16261 -0.18693 0.23559 0.05583 -0.16363 23 11 C 1S 0.20755 -0.05369 0.06745 -0.04877 -0.06297 24 1PX -0.11668 -0.10257 -0.17172 -0.39559 0.05726 25 1PY -0.11132 -0.08721 0.28287 -0.13534 -0.04851 26 1PZ -0.26029 0.10716 0.26760 -0.12080 0.06154 27 12 H 1S 0.29286 -0.02466 -0.12987 0.21040 -0.06978 28 13 H 1S -0.00816 0.01287 0.30333 0.06211 -0.05123 29 14 C 1S -0.17465 -0.13389 -0.10088 -0.04933 0.06231 30 1PX -0.11158 -0.00538 -0.00514 0.39935 0.06374 31 1PY -0.15259 -0.10405 0.23763 -0.22635 0.03675 32 1PZ -0.17830 0.15432 0.34410 -0.04080 -0.07768 33 15 H 1S -0.24396 -0.02899 0.19661 0.01611 0.02353 34 16 H 1S 0.01574 -0.10165 -0.25140 0.25010 0.09378 11 12 13 14 15 O O O O O Eigenvalues -- -0.50853 -0.47325 -0.45325 -0.42661 -0.41897 1 1 C 1S -0.04788 0.04883 0.02525 -0.00235 0.01705 2 1PX 0.10258 -0.08055 -0.24826 0.07638 0.16702 3 1PY -0.19614 -0.06913 -0.04574 0.35348 -0.04028 4 1PZ -0.26491 -0.16715 0.10220 0.02607 0.37529 5 2 H 1S -0.11068 0.09025 0.21336 -0.03863 -0.14211 6 3 H 1S -0.17756 -0.14772 -0.10192 0.18145 0.16984 7 4 C 1S -0.06588 -0.00742 0.02918 0.01332 0.00813 8 1PX -0.16959 0.06763 0.20291 0.04130 -0.15167 9 1PY -0.15077 0.10378 -0.14778 -0.27800 -0.13346 10 1PZ -0.15854 0.32002 0.07083 -0.15308 0.29253 11 5 H 1S -0.10848 0.22054 -0.11999 -0.17931 0.05971 12 6 H 1S -0.12339 0.00362 0.20821 0.10845 -0.11048 13 7 C 1S 0.03905 0.06421 0.05159 -0.03849 -0.03882 14 1PX 0.22704 -0.06972 -0.38218 0.03840 0.12562 15 1PY 0.07676 -0.29471 0.12512 0.24240 -0.28578 16 1PZ 0.03317 -0.08155 0.23215 0.08771 0.33660 17 8 H 1S 0.00200 0.24555 -0.23187 -0.22286 0.05696 18 9 C 1S -0.00655 -0.09054 0.05461 0.02701 -0.02647 19 1PX -0.14582 0.09373 0.40576 0.02389 -0.20118 20 1PY 0.25313 0.20487 -0.04610 -0.10250 -0.31589 21 1PZ 0.05812 0.06625 0.18930 -0.31450 0.25767 22 10 H 1S -0.09734 -0.22585 -0.20158 0.20182 0.15797 23 11 C 1S 0.01484 0.02645 0.03667 -0.07739 0.03201 24 1PX -0.37044 0.06872 -0.04025 0.07301 -0.06557 25 1PY 0.14174 -0.27299 0.20666 -0.32635 -0.04311 26 1PZ -0.09818 -0.24617 -0.23129 -0.11893 -0.29891 27 12 H 1S 0.15828 0.24012 0.06902 0.15166 0.16621 28 13 H 1S 0.17311 -0.26708 0.04554 -0.27755 -0.08220 29 14 C 1S 0.03845 -0.02678 0.03924 0.05126 0.03953 30 1PX 0.40383 -0.12951 0.13807 0.00186 0.14896 31 1PY 0.22380 0.13234 0.23785 0.20999 0.04940 32 1PZ 0.15109 0.27547 -0.18093 0.22351 -0.16733 33 15 H 1S 0.32727 0.16278 0.07709 0.24816 0.02355 34 16 H 1S 0.04143 -0.27916 0.05037 -0.16373 0.06789 16 17 18 19 20 O O V V V Eigenvalues -- -0.32768 -0.31978 0.01506 0.04177 0.08871 1 1 C 1S 0.00092 0.09591 -0.03285 0.05189 -0.04295 2 1PX -0.02984 0.14925 -0.07086 0.03350 -0.06275 3 1PY -0.26862 0.16390 -0.33898 0.00429 -0.26707 4 1PZ 0.44760 0.00296 0.44552 0.12799 0.30329 5 2 H 1S -0.00613 -0.06967 0.01139 -0.01939 0.01473 6 3 H 1S 0.01113 0.13829 -0.01494 0.03993 -0.01595 7 4 C 1S 0.01999 0.11207 -0.04200 -0.06828 0.06039 8 1PX 0.03659 -0.09258 -0.02622 0.03169 0.01340 9 1PY 0.28755 0.19293 -0.36115 -0.01816 0.30199 10 1PZ -0.41280 0.13290 0.43228 -0.19423 -0.27516 11 5 H 1S 0.03232 0.15510 -0.02432 -0.01039 -0.00496 12 6 H 1S 0.00536 -0.07320 0.01352 0.01913 -0.01804 13 7 C 1S 0.00549 0.00691 -0.00562 -0.01273 0.00562 14 1PX 0.04415 0.06137 0.02264 -0.04018 -0.02352 15 1PY 0.24759 0.12445 0.20288 -0.21459 -0.24138 16 1PZ -0.35672 -0.24649 -0.30804 0.29540 0.38290 17 8 H 1S -0.00277 0.05545 -0.00968 -0.01639 0.01869 18 9 C 1S -0.00732 0.00849 -0.00165 0.02704 -0.01375 19 1PX -0.02907 -0.02793 0.03616 0.02279 0.03928 20 1PY -0.19260 0.19715 0.22567 0.22145 0.23361 21 1PZ 0.26907 -0.28231 -0.34130 -0.28522 -0.37855 22 10 H 1S 0.01043 0.03423 -0.00813 0.00016 -0.00671 23 11 C 1S 0.07197 -0.07643 0.02604 -0.02433 0.03088 24 1PX -0.02881 0.15955 -0.04585 0.11246 -0.06792 25 1PY 0.03320 0.39390 -0.07372 0.44111 -0.25300 26 1PZ -0.22077 -0.31713 0.06784 -0.37805 0.23699 27 12 H 1S 0.12876 -0.05503 0.03216 -0.00150 0.04459 28 13 H 1S -0.04210 -0.04580 0.06939 0.00550 0.00453 29 14 C 1S -0.09942 -0.06400 0.05461 0.01061 -0.05968 30 1PX -0.09609 0.00689 0.05934 -0.07556 0.01179 31 1PY 0.06212 0.42906 -0.16187 -0.41461 0.30109 32 1PZ 0.21426 -0.34960 0.03102 0.37128 -0.17813 33 15 H 1S 0.07185 -0.03665 0.01570 -0.01304 -0.00559 34 16 H 1S -0.14581 -0.06758 0.03967 0.01003 -0.00345 21 22 23 24 25 V V V V V Eigenvalues -- 0.16853 0.19262 0.19919 0.20755 0.21410 1 1 C 1S -0.02526 -0.08696 -0.08305 -0.11176 -0.07581 2 1PX 0.15959 -0.00469 -0.04441 -0.10720 -0.23921 3 1PY -0.00937 0.29741 0.00464 -0.10658 0.34874 4 1PZ 0.00876 0.20439 -0.01487 -0.10014 0.22540 5 2 H 1S 0.24667 0.05508 0.01804 -0.02653 -0.18490 6 3 H 1S -0.09209 -0.27521 0.06104 0.26379 -0.21285 7 4 C 1S 0.03089 -0.10118 -0.08395 -0.02611 0.01433 8 1PX 0.17234 0.11142 0.03150 0.13831 0.02225 9 1PY -0.04334 0.25874 0.02272 0.11028 -0.30042 10 1PZ -0.01379 0.20394 -0.06377 0.06968 -0.23008 11 5 H 1S 0.09208 -0.26397 0.08557 -0.09535 0.40028 12 6 H 1S -0.26603 0.06179 0.05705 -0.06232 -0.12456 13 7 C 1S -0.26392 0.02702 0.01197 0.07451 -0.04929 14 1PX 0.55334 0.10777 0.04790 0.08869 -0.10332 15 1PY -0.11949 0.30666 0.03032 0.12415 -0.17338 16 1PZ -0.03256 0.21139 0.05112 0.08518 -0.12307 17 8 H 1S -0.06343 0.34374 0.03279 0.06762 -0.13072 18 9 C 1S 0.27169 0.01267 0.04039 0.02633 0.21747 19 1PX 0.56019 0.01471 0.00117 -0.01796 -0.11430 20 1PY -0.06970 0.33765 0.06594 -0.04279 0.30695 21 1PZ 0.00651 0.22669 0.02649 0.00268 0.20151 22 10 H 1S 0.05995 0.36866 0.03123 -0.06498 0.06873 23 11 C 1S 0.01338 0.02403 -0.05644 0.02218 -0.01400 24 1PX 0.00911 -0.02626 0.11597 0.50769 0.07960 25 1PY 0.01233 0.01911 -0.28062 -0.02920 -0.03118 26 1PZ 0.00925 0.02799 -0.27369 0.05551 0.08175 27 12 H 1S -0.00308 -0.00573 -0.29318 0.26681 0.10073 28 13 H 1S -0.00195 -0.02012 0.43876 0.20856 0.05718 29 14 C 1S -0.00601 0.01859 -0.04140 -0.02373 0.04970 30 1PX 0.01198 -0.00953 0.04810 0.49686 0.12638 31 1PY 0.00116 -0.01155 -0.27169 0.03053 0.06699 32 1PZ 0.00022 0.05895 -0.33374 0.16882 -0.02100 33 15 H 1S -0.02037 0.00369 0.38748 -0.32497 -0.17711 34 16 H 1S 0.00263 0.03002 -0.40101 -0.16575 -0.08851 26 27 28 29 30 V V V V V Eigenvalues -- 0.21438 0.21917 0.22568 0.22944 0.23383 1 1 C 1S 0.02748 0.17311 0.10848 0.48537 -0.09344 2 1PX -0.35907 0.23663 0.19048 -0.14017 0.16531 3 1PY -0.00056 -0.11013 0.11283 0.04531 -0.02552 4 1PZ -0.03756 -0.04263 0.09179 0.03287 -0.00781 5 2 H 1S -0.36387 0.09310 0.09534 -0.45466 0.19350 6 3 H 1S 0.19574 -0.15726 -0.28104 -0.32436 -0.00035 7 4 C 1S 0.06801 -0.18357 0.49056 0.06072 0.11826 8 1PX 0.47074 0.33531 0.04312 -0.10904 0.08338 9 1PY 0.03352 -0.02750 -0.01956 0.17846 -0.05297 10 1PZ 0.09650 -0.00790 0.01006 0.09127 -0.00325 11 5 H 1S -0.04231 0.24293 -0.33424 -0.23626 -0.03235 12 6 H 1S -0.46024 -0.15730 -0.37280 0.11345 -0.15940 13 7 C 1S 0.19167 0.43364 -0.08362 0.03060 0.01800 14 1PX 0.11564 -0.00321 -0.25159 0.14374 -0.11848 15 1PY 0.13248 0.01514 -0.12674 -0.11392 -0.00593 16 1PZ 0.09981 0.01832 -0.11159 -0.06162 -0.01461 17 8 H 1S -0.01522 -0.31589 -0.01607 -0.16452 0.00300 18 9 C 1S 0.13224 -0.43220 -0.04794 -0.03829 -0.09537 19 1PX -0.08679 0.00569 -0.10876 0.17870 -0.05980 20 1PY -0.00237 0.01655 -0.03389 -0.14253 0.02931 21 1PZ -0.01048 -0.00305 -0.03180 -0.08210 0.01433 22 10 H 1S -0.14409 0.34105 -0.05368 0.00434 0.05748 23 11 C 1S -0.05080 0.10853 0.19835 -0.11758 -0.37634 24 1PX -0.11623 0.01674 0.23140 -0.04227 -0.08702 25 1PY -0.00162 0.02819 -0.05435 -0.04976 -0.23756 26 1PZ -0.04391 0.04217 0.00192 -0.03105 -0.27858 27 12 H 1S -0.04409 -0.03765 -0.07902 0.01964 -0.06445 28 13 H 1S -0.03872 -0.07010 0.05477 0.16216 0.45597 29 14 C 1S -0.05735 -0.00505 -0.24367 0.25889 0.24905 30 1PX -0.22047 0.10650 0.15509 0.03215 -0.23243 31 1PY -0.01105 -0.03100 -0.06950 -0.01856 0.24010 32 1PZ -0.01204 -0.04678 0.03571 0.02403 0.22053 33 15 H 1S 0.15296 -0.03915 0.18420 -0.14662 -0.30835 34 16 H 1S 0.16474 -0.08450 0.04733 -0.20773 0.17664 31 32 33 34 V V V V Eigenvalues -- 0.23678 0.23980 0.24234 0.24644 1 1 C 1S 0.01558 0.17952 -0.03328 0.27588 2 1PX -0.20175 -0.05683 0.13768 0.10922 3 1PY -0.11303 -0.18396 0.03929 0.06851 4 1PZ -0.10767 -0.12400 0.04725 0.05778 5 2 H 1S -0.18409 -0.15938 0.11854 -0.08536 6 3 H 1S 0.17563 0.06833 -0.07971 -0.32211 7 4 C 1S 0.02399 0.15975 0.03585 -0.28435 8 1PX -0.18055 0.04938 0.05488 0.03700 9 1PY -0.00623 -0.23179 0.02414 -0.10134 10 1PZ 0.02246 -0.17583 0.00494 -0.03775 11 5 H 1S -0.04813 0.13578 -0.03942 0.30732 12 6 H 1S 0.10578 -0.19700 -0.05011 0.09804 13 7 C 1S -0.05403 -0.36166 0.05212 -0.05111 14 1PX 0.00850 -0.24515 -0.01926 0.03913 15 1PY -0.17980 0.19853 -0.00479 0.22712 16 1PZ -0.11836 0.10653 0.00323 0.15889 17 8 H 1S -0.14928 0.46761 -0.03135 0.23021 18 9 C 1S -0.18844 -0.26804 -0.01061 0.02558 19 1PX 0.25805 0.21595 -0.07601 -0.04013 20 1PY 0.18379 -0.03691 -0.04682 -0.23859 21 1PZ 0.16366 -0.00932 0.00237 -0.15391 22 10 H 1S 0.40817 0.23753 -0.05932 -0.21582 23 11 C 1S -0.09019 -0.03761 -0.46626 -0.01312 24 1PX 0.23290 -0.06950 0.07652 0.22594 25 1PY -0.04056 0.06483 0.21033 -0.09342 26 1PZ -0.00775 0.04259 0.26888 -0.01124 27 12 H 1S 0.12885 0.05125 0.61859 0.03903 28 13 H 1S 0.16275 -0.06191 0.11219 0.20564 29 14 C 1S -0.34893 0.13197 0.05047 -0.31521 30 1PX -0.11527 0.02581 -0.20969 -0.04159 31 1PY 0.06157 -0.04389 -0.16447 0.10539 32 1PZ 0.06166 -0.08049 -0.21927 0.06617 33 15 H 1S 0.20548 -0.04415 0.24141 0.07500 34 16 H 1S 0.36032 -0.17769 -0.12694 0.32466 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12911 2 1PX -0.03486 1.10149 3 1PY 0.03473 0.00592 1.02357 4 1PZ 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0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04620 17 8 H 1S 0.00000 0.86419 18 9 C 1S 0.00000 0.00000 1.10044 19 1PX 0.00000 0.00000 0.00000 0.98741 20 1PY 0.00000 0.00000 0.00000 0.00000 1.01867 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.01494 22 10 H 1S 0.00000 0.86813 23 11 C 1S 0.00000 0.00000 1.11373 24 1PX 0.00000 0.00000 0.00000 1.01931 25 1PY 0.00000 0.00000 0.00000 0.00000 1.06682 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.10838 27 12 H 1S 0.00000 0.82420 28 13 H 1S 0.00000 0.00000 0.85328 29 14 C 1S 0.00000 0.00000 0.00000 1.11079 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05306 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.04817 32 1PZ 0.00000 1.14020 33 15 H 1S 0.00000 0.00000 0.85699 34 16 H 1S 0.00000 0.00000 0.00000 0.81498 Gross orbital populations: 1 1 1 C 1S 1.12911 2 1PX 1.10149 3 1PY 1.02357 4 1PZ 1.08979 5 2 H 1S 0.85046 6 3 H 1S 0.80447 7 4 C 1S 1.13183 8 1PX 1.08248 9 1PY 1.00951 10 1PZ 1.09074 11 5 H 1S 0.79668 12 6 H 1S 0.85188 13 7 C 1S 1.09836 14 1PX 0.97048 15 1PY 1.05923 16 1PZ 1.04620 17 8 H 1S 0.86419 18 9 C 1S 1.10044 19 1PX 0.98741 20 1PY 1.01867 21 1PZ 1.01494 22 10 H 1S 0.86813 23 11 C 1S 1.11373 24 1PX 1.01931 25 1PY 1.06682 26 1PZ 1.10838 27 12 H 1S 0.82420 28 13 H 1S 0.85328 29 14 C 1S 1.11079 30 1PX 1.05306 31 1PY 1.04817 32 1PZ 1.14020 33 15 H 1S 0.85699 34 16 H 1S 0.81498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.343964 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850463 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.804469 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.314572 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.796683 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851877 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.174271 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.864186 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.121464 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.868135 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.308243 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824195 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853277 0.000000 0.000000 0.000000 14 C 0.000000 4.352232 0.000000 0.000000 15 H 0.000000 0.000000 0.856988 0.000000 16 H 0.000000 0.000000 0.000000 0.814980 Mulliken charges: 1 1 C -0.343964 2 H 0.149537 3 H 0.195531 4 C -0.314572 5 H 0.203317 6 H 0.148123 7 C -0.174271 8 H 0.135814 9 C -0.121464 10 H 0.131865 11 C -0.308243 12 H 0.175805 13 H 0.146723 14 C -0.352232 15 H 0.143012 16 H 0.185020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001103 4 C 0.036868 7 C -0.038457 9 C 0.010401 11 C 0.014285 14 C -0.024200 APT charges: 1 1 C -0.343964 2 H 0.149537 3 H 0.195531 4 C -0.314572 5 H 0.203317 6 H 0.148123 7 C -0.174271 8 H 0.135814 9 C -0.121464 10 H 0.131865 11 C -0.308243 12 H 0.175805 13 H 0.146723 14 C -0.352232 15 H 0.143012 16 H 0.185020 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001103 4 C 0.036868 7 C -0.038457 9 C 0.010401 11 C 0.014285 14 C -0.024200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0877 Y= 0.2125 Z= 0.1864 Tot= 0.2960 N-N= 1.472481172271D+02 E-N=-2.517570608543D+02 KE=-2.115736423235D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.132722 -1.152233 2 O -0.995688 -1.007193 3 O -0.952160 -0.959951 4 O -0.797255 -0.798841 5 O -0.783450 -0.786667 6 O -0.644128 -0.659942 7 O -0.623690 -0.612194 8 O -0.607282 -0.606316 9 O -0.562464 -0.519240 10 O -0.523478 -0.517597 11 O -0.508528 -0.479165 12 O -0.473250 -0.495952 13 O -0.453247 -0.449479 14 O -0.426612 -0.440891 15 O -0.418967 -0.414261 16 O -0.327680 -0.344041 17 O -0.319779 -0.334719 18 V 0.015065 -0.257726 19 V 0.041771 -0.240296 20 V 0.088715 -0.216909 21 V 0.168530 -0.191734 22 V 0.192619 -0.204396 23 V 0.199188 -0.240939 24 V 0.207549 -0.182482 25 V 0.214097 -0.178369 26 V 0.214379 -0.202397 27 V 0.219175 -0.228104 28 V 0.225678 -0.215818 29 V 0.229441 -0.230983 30 V 0.233828 -0.202672 31 V 0.236784 -0.209070 32 V 0.239796 -0.201653 33 V 0.242340 -0.220258 34 V 0.246441 -0.207940 Total kinetic energy from orbitals=-2.115736423235D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.888 -1.562 42.616 3.091 10.263 18.245 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020843501 -0.018390103 0.046722810 2 1 0.000867363 0.003135551 -0.000605471 3 1 -0.015228575 0.011060803 0.048986380 4 6 0.020989320 -0.032061047 0.054982023 5 1 0.014855040 0.013998989 0.067133384 6 1 0.000213376 0.002803767 0.000425707 7 6 -0.023316437 -0.029402935 0.019846556 8 1 -0.002036713 -0.004444894 -0.000486530 9 6 0.023488390 -0.028801017 0.027076265 10 1 0.001863271 -0.005022630 -0.000433914 11 6 -0.012152214 0.018056129 -0.070217290 12 1 0.002309707 0.001927685 -0.038893157 13 1 -0.001538626 0.015017008 -0.018340510 14 6 0.001100322 0.038626296 -0.073006676 15 1 -0.000435828 0.010319867 -0.007895964 16 1 0.009865103 0.003176532 -0.055293613 ------------------------------------------------------------------- Cartesian Forces: Max 0.073006676 RMS 0.027673780 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086468026 RMS 0.021510208 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00178 0.00656 0.00811 0.01054 0.01076 Eigenvalues --- 0.01469 0.01642 0.01759 0.01928 0.02199 Eigenvalues --- 0.02337 0.02620 0.03381 0.03638 0.04252 Eigenvalues --- 0.04635 0.05681 0.06178 0.07069 0.07425 Eigenvalues --- 0.07721 0.09236 0.09773 0.11162 0.11984 Eigenvalues --- 0.12061 0.14048 0.19387 0.21666 0.22294 Eigenvalues --- 0.24914 0.25629 0.26237 0.26982 0.27450 Eigenvalues --- 0.27917 0.28170 0.30742 0.36744 0.70213 Eigenvalues --- 0.71604 0.79856 Eigenvectors required to have negative eigenvalues: D14 D13 A13 D26 D18 1 0.30122 0.27542 0.26134 -0.25647 -0.23064 D7 A8 D40 A12 A26 1 0.20856 -0.19760 -0.19360 0.18594 -0.18209 RFO step: Lambda0=9.750637772D-03 Lambda=-1.10422438D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.03920546 RMS(Int)= 0.00213893 Iteration 2 RMS(Cart)= 0.00203218 RMS(Int)= 0.00096359 Iteration 3 RMS(Cart)= 0.00000498 RMS(Int)= 0.00096357 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05042 -0.00120 0.00000 -0.00046 -0.00046 2.04996 R2 2.05303 0.04325 0.00000 0.00242 0.00272 2.05576 R3 2.53095 0.03643 0.00000 0.01154 0.01165 2.54260 R4 3.16604 0.07130 0.00000 0.10313 0.10393 3.26997 R5 2.88470 0.05079 0.00000 0.11480 0.11438 2.99908 R6 2.05312 0.03185 0.00000 0.01714 0.01755 2.07068 R7 2.05032 -0.00009 0.00000 -0.00553 -0.00553 2.04479 R8 2.53107 0.04138 0.00000 0.01598 0.01567 2.54675 R9 3.13894 0.08647 0.00000 0.10669 0.10539 3.24432 R10 2.89997 0.05934 0.00000 0.10877 0.10948 3.00945 R11 2.96886 0.01811 0.00000 0.07869 0.07942 3.04828 R12 2.05808 0.00318 0.00000 0.00159 0.00159 2.05967 R13 2.78018 -0.00557 0.00000 -0.02306 -0.02321 2.75696 R14 2.05788 0.00377 0.00000 0.00274 0.00274 2.06062 R15 2.04397 0.00718 0.00000 0.00514 0.00514 2.04911 R16 2.04432 -0.00720 0.00000 -0.00334 -0.00409 2.04023 R17 2.50846 0.02747 0.00000 0.01839 0.01860 2.52705 R18 2.04397 -0.00452 0.00000 0.00219 0.00266 2.04662 R19 2.04432 0.02539 0.00000 0.00099 0.00002 2.04434 A1 2.03182 -0.00400 0.00000 -0.01359 -0.01344 2.01839 A2 2.11364 0.00220 0.00000 -0.00874 -0.00860 2.10504 A3 2.13773 0.00180 0.00000 0.02233 0.02163 2.15936 A4 1.58531 0.05757 0.00000 -0.00954 -0.00753 1.57778 A5 1.87637 0.04084 0.00000 -0.00114 0.00057 1.87694 A6 2.03197 -0.00633 0.00000 0.02699 0.02838 2.06035 A7 2.13736 0.00983 0.00000 -0.03739 -0.04079 2.09657 A8 1.35958 -0.01731 0.00000 0.05766 0.05819 1.41777 A9 2.11385 -0.00350 0.00000 0.01040 0.01061 2.12447 A10 1.64840 -0.00576 0.00000 -0.04414 -0.04575 1.60265 A11 1.69857 0.03802 0.00000 0.03979 0.04259 1.74116 A12 1.71902 0.01635 0.00000 -0.05305 -0.05449 1.66454 A13 2.25524 0.01531 0.00000 -0.09331 -0.09397 2.16127 A14 2.05733 0.00216 0.00000 0.00762 0.00814 2.06546 A15 2.22094 0.00333 0.00000 -0.01281 -0.01425 2.20669 A16 2.00492 -0.00549 0.00000 0.00519 0.00578 2.01070 A17 2.22096 -0.00249 0.00000 -0.00587 -0.00691 2.21405 A18 2.05717 0.00516 0.00000 -0.00221 -0.00196 2.05521 A19 2.00506 -0.00267 0.00000 0.00807 0.00824 2.01330 A20 1.78029 0.02678 0.00000 0.05350 0.05399 1.83428 A21 1.79664 -0.02033 0.00000 -0.03491 -0.03444 1.76220 A22 1.97289 -0.00072 0.00000 0.02281 0.02245 1.99534 A23 2.15570 -0.01101 0.00000 -0.00914 -0.00956 2.14615 A24 2.15459 0.01173 0.00000 -0.01370 -0.01346 2.14113 A25 1.96375 0.01202 0.00000 -0.03212 -0.03265 1.93110 A26 1.46746 -0.00582 0.00000 0.06478 0.06506 1.53252 A27 2.15570 0.00862 0.00000 -0.01805 -0.01769 2.13802 A28 2.15459 -0.01225 0.00000 0.01442 0.01422 2.16881 A29 1.97289 0.00364 0.00000 0.00359 0.00282 1.97571 A30 1.59820 0.00546 0.00000 -0.04122 -0.04202 1.55618 D1 -1.92828 0.00922 0.00000 0.03436 0.03409 -1.89419 D2 -1.29945 0.00219 0.00000 0.00025 0.00065 -1.29879 D3 1.21322 0.00525 0.00000 0.06372 0.06458 1.27780 D4 1.84206 -0.00178 0.00000 0.02961 0.03114 1.87320 D5 -3.14157 0.00160 0.00000 -0.03824 -0.03776 3.10385 D6 0.00013 0.00825 0.00000 0.00249 0.00215 0.00227 D7 0.00011 0.00576 0.00000 -0.06895 -0.06970 -0.06959 D8 -3.14137 0.01240 0.00000 -0.02822 -0.02979 3.11202 D9 0.12894 0.01463 0.00000 0.02600 0.02629 0.15523 D10 -2.12087 0.02382 0.00000 0.02731 0.02846 -2.09241 D11 1.85812 -0.01347 0.00000 -0.06625 -0.06545 1.79267 D12 1.33625 -0.00006 0.00000 -0.05902 -0.05880 1.27745 D13 -1.28353 -0.03244 0.00000 -0.13074 -0.12877 -1.41230 D14 -1.80539 -0.01902 0.00000 -0.12351 -0.12212 -1.92751 D15 0.30533 0.00034 0.00000 -0.03884 -0.03778 0.26755 D16 -0.21653 0.01375 0.00000 -0.03161 -0.03113 -0.24767 D17 -3.14141 0.01406 0.00000 0.06156 0.05957 -3.08184 D18 0.00010 0.00740 0.00000 0.09056 0.08877 0.08887 D19 0.00013 -0.00577 0.00000 -0.00590 -0.00613 -0.00601 D20 -3.14154 -0.01244 0.00000 0.02310 0.02307 -3.11847 D21 1.74058 0.01066 0.00000 -0.03080 -0.03095 1.70963 D22 -1.40109 0.00400 0.00000 -0.00180 -0.00174 -1.40284 D23 -0.43555 -0.00317 0.00000 0.03695 0.03762 -0.39793 D24 -2.46174 0.00183 0.00000 0.00155 0.00246 -2.45928 D25 1.68902 0.00000 0.00000 -0.00710 -0.00550 1.68351 D26 1.69048 -0.02071 0.00000 0.08148 0.08058 1.77106 D27 -0.47095 -0.00666 0.00000 0.04280 0.04306 -0.42789 D28 0.00125 0.01991 0.00000 0.02524 0.02358 0.02483 D29 -3.14045 0.01343 0.00000 -0.01445 -0.01551 3.12723 D30 -3.14042 0.01342 0.00000 0.05350 0.05199 -3.08844 D31 0.00107 0.00694 0.00000 0.01381 0.01290 0.01397 D32 0.28166 -0.00113 0.00000 -0.02509 -0.02402 0.25764 D33 -1.14990 0.00523 0.00000 0.00338 0.00415 -1.14575 D34 1.99292 -0.00626 0.00000 0.04341 0.04420 2.03713 D35 -1.70948 -0.01359 0.00000 -0.06172 -0.06136 -1.77084 D36 -3.14104 -0.00722 0.00000 -0.03324 -0.03318 3.10896 D37 0.00178 -0.01871 0.00000 0.00679 0.00686 0.00865 D38 1.43335 -0.01605 0.00000 -0.02486 -0.02435 1.40900 D39 0.00178 -0.00969 0.00000 0.00361 0.00383 0.00561 D40 -3.13858 -0.02118 0.00000 0.04364 0.04388 -3.09470 D41 0.29802 -0.00038 0.00000 -0.03161 -0.03116 0.26686 D42 -1.67653 -0.00893 0.00000 -0.03885 -0.03981 -1.71635 D43 1.46618 -0.01935 0.00000 -0.00257 -0.00305 1.46312 Item Value Threshold Converged? Maximum Force 0.086468 0.000450 NO RMS Force 0.021510 0.000300 NO Maximum Displacement 0.201183 0.001800 NO RMS Displacement 0.040280 0.001200 NO Predicted change in Energy=-3.415385D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.286611 0.364057 -0.387497 2 1 0 -4.365195 0.249201 -0.402811 3 1 0 -2.922404 1.389067 -0.375423 4 6 0 -0.220191 0.360582 -0.402506 5 1 0 -0.648238 1.366844 -0.332581 6 1 0 0.857292 0.267225 -0.436620 7 6 0 -1.024450 -0.720322 -0.369998 8 1 0 -0.564322 -1.708257 -0.384524 9 6 0 -2.483227 -0.714607 -0.350221 10 1 0 -2.953893 -1.698161 -0.338358 11 6 0 -2.378190 1.227778 -2.010073 12 1 0 -2.777298 0.277941 -2.348180 13 1 0 -3.125714 1.986094 -1.831766 14 6 0 -1.068609 1.456903 -1.865986 15 1 0 -0.676624 2.417747 -1.556028 16 1 0 -0.296159 0.729632 -2.077472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084791 0.000000 3 H 1.087859 1.838937 0.000000 4 C 3.066458 4.146500 2.891447 0.000000 5 H 2.823049 3.881988 2.274678 1.095755 0.000000 6 H 4.145325 5.222628 3.943143 1.082058 1.867246 7 C 2.508696 3.478740 2.837565 1.347680 2.121131 8 H 3.421308 4.275349 3.892820 2.097342 3.076685 9 C 1.345486 2.115064 2.149175 2.506012 2.774876 10 H 2.089464 2.405857 3.087610 3.422815 3.835405 11 C 2.050365 2.736621 1.730394 2.827235 2.413722 12 H 2.027583 2.511315 2.268794 3.214229 3.127498 13 H 2.177798 2.568077 1.587045 3.623139 2.961236 14 C 2.880932 3.803538 2.379692 2.015814 1.592531 15 H 3.520672 4.431484 2.737798 2.402264 1.613080 16 H 3.454339 4.426325 3.198278 1.716823 1.890673 6 7 8 9 10 6 H 0.000000 7 C 2.126179 0.000000 8 H 2.434385 1.089929 0.000000 9 C 3.482890 1.458922 2.161183 0.000000 10 H 4.289234 2.163313 2.390038 1.090433 0.000000 11 C 3.723810 2.884016 3.814817 2.557147 3.418652 12 H 4.106631 2.825280 3.563452 2.250215 2.824102 13 H 4.556894 3.725153 4.722655 3.146673 3.979136 14 C 2.677222 2.642014 3.530903 3.002356 3.980248 15 H 2.868923 3.372703 4.290564 3.811748 4.858947 16 H 2.058316 2.355471 2.980149 3.138867 3.997780 11 12 13 14 15 11 C 0.000000 12 H 1.084340 0.000000 13 H 1.079643 1.818203 0.000000 14 C 1.337258 2.131215 2.124357 0.000000 15 H 2.125442 3.101467 2.502078 1.083026 0.000000 16 H 2.141855 2.536406 3.105712 1.081818 1.807315 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563634 0.048153 0.465623 2 1 0 -2.634355 0.213149 0.409903 3 1 0 -1.005551 0.773066 1.054250 4 6 0 1.421120 -0.650609 0.387255 5 1 0 1.197922 0.208946 1.029148 6 1 0 2.454783 -0.953258 0.283366 7 6 0 0.418552 -1.343896 -0.187593 8 1 0 0.670273 -2.227309 -0.774248 9 6 0 -1.002012 -1.015333 -0.137627 10 1 0 -1.658136 -1.696238 -0.680687 11 6 0 -0.320651 1.436439 -0.389742 12 1 0 -0.860229 0.962174 -1.201974 13 1 0 -0.916761 2.111374 0.205863 14 6 0 0.982918 1.237061 -0.167892 15 1 0 1.520998 1.737504 0.627703 16 1 0 1.613301 0.599701 -0.773466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4532363 4.2387976 2.4463045 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4797904169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999557 -0.005477 0.001544 0.029221 Ang= -3.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.206167147223 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012797216 -0.016978470 0.035809029 2 1 0.000862719 0.002956393 -0.000691965 3 1 -0.012568773 0.006023071 0.040948303 4 6 0.008094994 -0.029047537 0.049260819 5 1 0.014778769 0.007386113 0.055820016 6 1 -0.000011254 0.002997680 0.000327742 7 6 -0.011790481 -0.020023911 0.014563979 8 1 -0.001407314 -0.003241928 -0.000542772 9 6 0.013573479 -0.016675481 0.017137994 10 1 0.001825407 -0.003961945 -0.000097680 11 6 -0.004284563 0.010979794 -0.057036875 12 1 0.001844625 0.003463668 -0.025594872 13 1 -0.002123517 0.011725685 -0.014651671 14 6 -0.002714453 0.032325547 -0.062866743 15 1 -0.000089103 0.008633172 -0.007037227 16 1 0.006806681 0.003438150 -0.045348078 ------------------------------------------------------------------- Cartesian Forces: Max 0.062866743 RMS 0.022150794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069437349 RMS 0.016121200 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00280 0.00692 0.00810 0.01052 0.01078 Eigenvalues --- 0.01469 0.01644 0.01760 0.01934 0.02199 Eigenvalues --- 0.02336 0.02620 0.03378 0.03636 0.04235 Eigenvalues --- 0.04632 0.05609 0.06179 0.07062 0.07401 Eigenvalues --- 0.07697 0.09226 0.09750 0.11154 0.11973 Eigenvalues --- 0.12056 0.14033 0.19354 0.21588 0.22239 Eigenvalues --- 0.24908 0.25621 0.26237 0.26980 0.27447 Eigenvalues --- 0.27797 0.28156 0.30296 0.36651 0.70195 Eigenvalues --- 0.71514 0.79730 Eigenvectors required to have negative eigenvalues: D7 D40 A13 D35 D13 1 -0.27341 0.25106 -0.22222 -0.21245 -0.21200 D18 D14 D3 R5 D26 1 0.21163 -0.20706 0.20336 0.19710 0.19153 RFO step: Lambda0=1.099855359D-02 Lambda=-7.94860078D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.03578058 RMS(Int)= 0.00149506 Iteration 2 RMS(Cart)= 0.00141762 RMS(Int)= 0.00081786 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00081786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04996 -0.00116 0.00000 0.00144 0.00144 2.05139 R2 2.05576 0.03064 0.00000 -0.01230 -0.01226 2.04349 R3 2.54260 0.02318 0.00000 0.01163 0.01162 2.55422 R4 3.26997 0.05547 0.00000 0.09097 0.09173 3.36171 R5 2.99908 0.03938 0.00000 0.13546 0.13496 3.13404 R6 2.07068 0.02147 0.00000 0.00792 0.00850 2.07918 R7 2.04479 -0.00028 0.00000 -0.00324 -0.00324 2.04155 R8 2.54675 0.02637 0.00000 0.01275 0.01272 2.55947 R9 3.24432 0.06944 0.00000 0.09441 0.09314 3.33747 R10 3.00945 0.04957 0.00000 0.09358 0.09464 3.10408 R11 3.04828 0.01667 0.00000 0.06393 0.06456 3.11284 R12 2.05967 0.00235 0.00000 0.00052 0.00052 2.06019 R13 2.75696 -0.00288 0.00000 -0.02291 -0.02294 2.73403 R14 2.06062 0.00278 0.00000 0.00110 0.00110 2.06172 R15 2.04911 0.00427 0.00000 0.00434 0.00434 2.05345 R16 2.04023 -0.00453 0.00000 -0.00554 -0.00620 2.03403 R17 2.52705 0.01747 0.00000 0.01755 0.01760 2.54465 R18 2.04662 -0.00338 0.00000 0.00319 0.00300 2.04962 R19 2.04434 0.01780 0.00000 -0.00779 -0.00851 2.03583 A1 2.01839 -0.00366 0.00000 -0.01157 -0.01120 2.00719 A2 2.10504 0.00195 0.00000 -0.01181 -0.01147 2.09357 A3 2.15936 0.00180 0.00000 0.02217 0.02052 2.17987 A4 1.57778 0.04197 0.00000 -0.03824 -0.03707 1.54071 A5 1.87694 0.03048 0.00000 -0.03061 -0.02905 1.84788 A6 2.06035 -0.00548 0.00000 0.01677 0.01779 2.07814 A7 2.09657 0.00701 0.00000 -0.02537 -0.02767 2.06890 A8 1.41777 -0.01303 0.00000 0.06162 0.06192 1.47969 A9 2.12447 -0.00226 0.00000 0.00575 0.00596 2.13043 A10 1.60265 -0.00376 0.00000 -0.04871 -0.04973 1.55292 A11 1.74116 0.02694 0.00000 0.03293 0.03436 1.77552 A12 1.66454 0.01248 0.00000 -0.06288 -0.06376 1.60077 A13 2.16127 0.01115 0.00000 -0.08737 -0.08757 2.07370 A14 2.06546 0.00194 0.00000 0.00666 0.00693 2.07239 A15 2.20669 0.00204 0.00000 -0.01660 -0.01770 2.18899 A16 2.01070 -0.00387 0.00000 0.00920 0.00961 2.02031 A17 2.21405 -0.00133 0.00000 -0.01172 -0.01293 2.20112 A18 2.05521 0.00377 0.00000 -0.00245 -0.00224 2.05297 A19 2.01330 -0.00257 0.00000 0.01260 0.01266 2.02596 A20 1.83428 0.01779 0.00000 0.06641 0.06703 1.90131 A21 1.76220 -0.01377 0.00000 -0.02859 -0.02793 1.73427 A22 1.99534 -0.00065 0.00000 0.02254 0.02165 2.01699 A23 2.14615 -0.00734 0.00000 -0.01424 -0.01536 2.13079 A24 2.14113 0.00809 0.00000 -0.01061 -0.01106 2.13007 A25 1.93110 0.00902 0.00000 -0.02446 -0.02499 1.90611 A26 1.53252 -0.00471 0.00000 0.07137 0.07144 1.60396 A27 2.13802 0.00692 0.00000 -0.02361 -0.02377 2.11424 A28 2.16881 -0.00922 0.00000 0.01440 0.01361 2.18242 A29 1.97571 0.00261 0.00000 0.00744 0.00717 1.98289 A30 1.55618 0.00421 0.00000 -0.05423 -0.05447 1.50171 D1 -1.89419 0.00654 0.00000 0.04168 0.04151 -1.85268 D2 -1.29879 0.00159 0.00000 0.00611 0.00656 -1.29223 D3 1.27780 0.00313 0.00000 0.08740 0.08824 1.36604 D4 1.87320 -0.00182 0.00000 0.05183 0.05328 1.92648 D5 3.10385 0.00107 0.00000 -0.05441 -0.05377 3.05008 D6 0.00227 0.00547 0.00000 -0.00476 -0.00510 -0.00282 D7 -0.06959 0.00455 0.00000 -0.10225 -0.10260 -0.17219 D8 3.11202 0.00895 0.00000 -0.05260 -0.05393 3.05810 D9 0.15523 0.00972 0.00000 0.01874 0.01925 0.17448 D10 -2.09241 0.01668 0.00000 0.01835 0.02000 -2.07242 D11 1.79267 -0.01021 0.00000 -0.05145 -0.05061 1.74206 D12 1.27745 -0.00024 0.00000 -0.03600 -0.03636 1.24109 D13 -1.41230 -0.02304 0.00000 -0.10132 -0.09958 -1.51187 D14 -1.92751 -0.01307 0.00000 -0.08587 -0.08533 -2.01285 D15 0.26755 0.00017 0.00000 -0.02588 -0.02490 0.24265 D16 -0.24767 0.01014 0.00000 -0.01042 -0.01066 -0.25833 D17 -3.08184 0.00907 0.00000 0.05334 0.05187 -3.02997 D18 0.08887 0.00455 0.00000 0.08548 0.08406 0.17293 D19 -0.00601 -0.00435 0.00000 0.00194 0.00174 -0.00426 D20 -3.11847 -0.00887 0.00000 0.03408 0.03393 -3.08455 D21 1.70963 0.00802 0.00000 -0.03383 -0.03436 1.67527 D22 -1.40284 0.00350 0.00000 -0.00169 -0.00218 -1.40501 D23 -0.39793 -0.00301 0.00000 0.02219 0.02208 -0.37585 D24 -2.45928 0.00134 0.00000 0.00037 0.00102 -2.45826 D25 1.68351 0.00052 0.00000 0.00055 0.00187 1.68538 D26 1.77106 -0.01534 0.00000 0.06640 0.06510 1.83616 D27 -0.42789 -0.00525 0.00000 0.02496 0.02456 -0.40332 D28 0.02483 0.01363 0.00000 0.02332 0.02182 0.04665 D29 3.12723 0.00945 0.00000 -0.02559 -0.02647 3.10076 D30 -3.08844 0.00916 0.00000 0.05460 0.05317 -3.03526 D31 0.01397 0.00497 0.00000 0.00569 0.00488 0.01885 D32 0.25764 -0.00141 0.00000 -0.02779 -0.02687 0.23077 D33 -1.14575 0.00440 0.00000 -0.00106 -0.00041 -1.14615 D34 2.03713 -0.00551 0.00000 0.05511 0.05583 2.09296 D35 -1.77084 -0.00945 0.00000 -0.08354 -0.08314 -1.85398 D36 3.10896 -0.00364 0.00000 -0.05682 -0.05668 3.05228 D37 0.00865 -0.01355 0.00000 -0.00064 -0.00044 0.00821 D38 1.40900 -0.01264 0.00000 -0.00615 -0.00566 1.40334 D39 0.00561 -0.00683 0.00000 0.02057 0.02080 0.02642 D40 -3.09470 -0.01674 0.00000 0.07675 0.07705 -3.01766 D41 0.26686 -0.00021 0.00000 -0.02004 -0.01936 0.24750 D42 -1.71635 -0.00558 0.00000 -0.04535 -0.04637 -1.76272 D43 1.46312 -0.01480 0.00000 0.00688 0.00683 1.46996 Item Value Threshold Converged? Maximum Force 0.069437 0.000450 NO RMS Force 0.016121 0.000300 NO Maximum Displacement 0.168145 0.001800 NO RMS Displacement 0.036353 0.001200 NO Predicted change in Energy=-1.962495D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.260951 0.364331 -0.385432 2 1 0 -4.339358 0.250518 -0.435479 3 1 0 -2.911137 1.386214 -0.333068 4 6 0 -0.232160 0.358096 -0.406348 5 1 0 -0.693399 1.347842 -0.271366 6 1 0 0.843171 0.285923 -0.481129 7 6 0 -1.023582 -0.739049 -0.340356 8 1 0 -0.557334 -1.724144 -0.367779 9 6 0 -2.469930 -0.728805 -0.306335 10 1 0 -2.956300 -1.705321 -0.292846 11 6 0 -2.388362 1.237435 -2.026937 12 1 0 -2.781172 0.311043 -2.437158 13 1 0 -3.113872 2.013680 -1.854803 14 6 0 -1.067584 1.445917 -1.867780 15 1 0 -0.687434 2.405417 -1.534262 16 1 0 -0.294428 0.742629 -2.128965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085550 0.000000 3 H 1.081369 1.827597 0.000000 4 C 3.028870 4.108710 2.870421 0.000000 5 H 2.751841 3.811046 2.218928 1.100254 0.000000 6 H 4.105986 5.182851 3.915022 1.080342 1.879553 7 C 2.495055 3.461598 2.842475 1.354412 2.113976 8 H 3.416370 4.267034 3.900760 2.107830 3.076509 9 C 1.351635 2.114359 2.160715 2.489774 2.733084 10 H 2.094001 2.399688 3.092127 3.419285 3.800392 11 C 2.053841 2.704279 1.778938 2.837032 2.442769 12 H 2.107750 2.537386 2.366449 3.259427 3.181887 13 H 2.213828 2.573914 1.658461 3.625362 2.968047 14 C 2.859728 3.766294 2.399498 2.004263 1.642611 15 H 3.479775 4.380349 2.725159 2.381384 1.647243 16 H 3.461687 4.412655 3.238304 1.766112 1.994025 6 7 8 9 10 6 H 0.000000 7 C 2.134280 0.000000 8 H 2.452474 1.090207 0.000000 9 C 3.469419 1.446785 2.156966 0.000000 10 H 4.293772 2.161327 2.400210 1.091018 0.000000 11 C 3.706441 2.934906 3.856996 2.614043 3.462576 12 H 4.118560 2.930597 3.656470 2.391351 2.948638 13 H 4.531039 3.773643 4.766388 3.214598 4.036769 14 C 2.630470 2.666278 3.543959 3.022268 3.997245 15 H 2.818527 3.380248 4.293120 3.808995 4.856648 16 H 2.053795 2.434370 3.042345 3.196859 4.055780 11 12 13 14 15 11 C 0.000000 12 H 1.086639 0.000000 13 H 1.076360 1.829973 0.000000 14 C 1.346570 2.132725 2.123633 0.000000 15 H 2.121336 3.096024 2.478670 1.084614 0.000000 16 H 2.154020 2.542665 3.104835 1.077312 1.809140 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534096 0.155492 0.458402 2 1 0 -2.583576 0.419338 0.372390 3 1 0 -0.948450 0.810085 1.089183 4 6 0 1.356208 -0.746665 0.378974 5 1 0 1.146964 0.080259 1.073936 6 1 0 2.375305 -1.083238 0.255295 7 6 0 0.311313 -1.393128 -0.190861 8 1 0 0.509333 -2.278225 -0.795793 9 6 0 -1.070891 -0.970172 -0.129169 10 1 0 -1.785731 -1.585649 -0.677359 11 6 0 -0.217154 1.487318 -0.384310 12 1 0 -0.762295 1.119844 -1.249509 13 1 0 -0.738772 2.207917 0.221662 14 6 0 1.070164 1.162685 -0.159200 15 1 0 1.623923 1.602493 0.663179 16 1 0 1.670041 0.534002 -0.795995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3865555 4.2574463 2.4349635 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.1388801962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999340 -0.003470 0.000776 0.036158 Ang= -4.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.186202982684 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010002983 -0.015998679 0.027707722 2 1 0.000773132 0.002825024 -0.000461946 3 1 -0.009271506 0.005743055 0.035881155 4 6 0.000713880 -0.024420784 0.044141908 5 1 0.015039170 0.004472284 0.047848789 6 1 -0.000053652 0.002970751 0.000691201 7 6 -0.005988441 -0.015771171 0.011090403 8 1 -0.001009668 -0.002462417 -0.000413123 9 6 0.008656332 -0.010911994 0.010308908 10 1 0.001938798 -0.003386386 0.000181711 11 6 -0.000984513 0.004133500 -0.048701905 12 1 0.000995300 0.004471526 -0.017192708 13 1 -0.003158814 0.009747779 -0.011696826 14 6 -0.004061831 0.028925488 -0.053815408 15 1 0.000628529 0.007462204 -0.006429437 16 1 0.005786268 0.002199819 -0.039140443 ------------------------------------------------------------------- Cartesian Forces: Max 0.053815408 RMS 0.018666480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057708285 RMS 0.012710403 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- 0.00177 0.00752 0.00816 0.01052 0.01083 Eigenvalues --- 0.01471 0.01652 0.01758 0.01940 0.02198 Eigenvalues --- 0.02332 0.02618 0.03367 0.03638 0.04186 Eigenvalues --- 0.04605 0.05535 0.06163 0.07047 0.07332 Eigenvalues --- 0.07673 0.09193 0.09700 0.11138 0.11936 Eigenvalues --- 0.12028 0.13985 0.19265 0.21526 0.22191 Eigenvalues --- 0.24873 0.25602 0.26236 0.26977 0.27441 Eigenvalues --- 0.27722 0.28145 0.30107 0.36572 0.70135 Eigenvalues --- 0.71428 0.79501 Eigenvectors required to have negative eigenvalues: D7 D40 D35 R5 D3 1 0.30780 -0.28189 0.27002 -0.24467 -0.24461 D36 A4 A20 D34 D18 1 0.23371 0.21125 -0.20785 -0.18633 -0.18515 RFO step: Lambda0=6.961986334D-03 Lambda=-6.07304745D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.03211074 RMS(Int)= 0.00117189 Iteration 2 RMS(Cart)= 0.00106280 RMS(Int)= 0.00058386 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00058385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05139 -0.00104 0.00000 0.00169 0.00169 2.05308 R2 2.04349 0.02380 0.00000 -0.01594 -0.01619 2.02730 R3 2.55422 0.01703 0.00000 0.01232 0.01212 2.56634 R4 3.36171 0.04485 0.00000 0.09835 0.09892 3.46063 R5 3.13404 0.03138 0.00000 0.14774 0.14741 3.28144 R6 2.07918 0.01481 0.00000 0.00023 0.00060 2.07978 R7 2.04155 -0.00030 0.00000 -0.00027 -0.00027 2.04128 R8 2.55947 0.01914 0.00000 0.01138 0.01162 2.57108 R9 3.33747 0.05771 0.00000 0.11333 0.11258 3.45005 R10 3.10408 0.04204 0.00000 0.09403 0.09476 3.19884 R11 3.11284 0.01526 0.00000 0.04487 0.04526 3.15809 R12 2.06019 0.00180 0.00000 0.00053 0.00053 2.06072 R13 2.73403 -0.00127 0.00000 -0.02206 -0.02203 2.71200 R14 2.06172 0.00217 0.00000 0.00033 0.00033 2.06205 R15 2.05345 0.00232 0.00000 0.00196 0.00196 2.05541 R16 2.03403 -0.00226 0.00000 -0.00248 -0.00298 2.03105 R17 2.54465 0.01340 0.00000 0.01750 0.01743 2.56208 R18 2.04962 -0.00216 0.00000 0.00147 0.00090 2.05053 R19 2.03583 0.01368 0.00000 -0.00904 -0.00902 2.02680 A1 2.00719 -0.00318 0.00000 -0.00920 -0.00885 1.99834 A2 2.09357 0.00197 0.00000 -0.01053 -0.01023 2.08334 A3 2.17987 0.00140 0.00000 0.01612 0.01418 2.19405 A4 1.54071 0.03124 0.00000 -0.06100 -0.06109 1.47963 A5 1.84788 0.02314 0.00000 -0.05439 -0.05374 1.79414 A6 2.07814 -0.00505 0.00000 -0.00720 -0.00710 2.07104 A7 2.06890 0.00587 0.00000 0.00802 0.00745 2.07634 A8 1.47969 -0.01005 0.00000 0.04721 0.04698 1.52667 A9 2.13043 -0.00173 0.00000 -0.00423 -0.00423 2.12620 A10 1.55292 -0.00247 0.00000 -0.03388 -0.03369 1.51923 A11 1.77552 0.01951 0.00000 0.01734 0.01667 1.79218 A12 1.60077 0.00993 0.00000 -0.05457 -0.05466 1.54612 A13 2.07370 0.00837 0.00000 -0.05589 -0.05612 2.01758 A14 2.07239 0.00166 0.00000 0.00298 0.00302 2.07542 A15 2.18899 0.00145 0.00000 -0.01404 -0.01449 2.17450 A16 2.02031 -0.00295 0.00000 0.00981 0.00994 2.03026 A17 2.20112 -0.00065 0.00000 -0.01555 -0.01663 2.18449 A18 2.05297 0.00311 0.00000 -0.00004 0.00011 2.05308 A19 2.02596 -0.00264 0.00000 0.01225 0.01231 2.03828 A20 1.90131 0.01222 0.00000 0.07377 0.07425 1.97556 A21 1.73427 -0.00964 0.00000 -0.02227 -0.02153 1.71275 A22 2.01699 -0.00103 0.00000 0.01628 0.01506 2.03205 A23 2.13079 -0.00474 0.00000 -0.01431 -0.01592 2.11487 A24 2.13007 0.00610 0.00000 -0.01116 -0.01250 2.11757 A25 1.90611 0.00700 0.00000 -0.00429 -0.00448 1.90163 A26 1.60396 -0.00381 0.00000 0.06406 0.06375 1.66772 A27 2.11424 0.00626 0.00000 -0.02283 -0.02340 2.09084 A28 2.18242 -0.00735 0.00000 0.00705 0.00579 2.18821 A29 1.98289 0.00173 0.00000 0.01117 0.01149 1.99437 A30 1.50171 0.00297 0.00000 -0.05898 -0.05861 1.44310 D1 -1.85268 0.00502 0.00000 0.04372 0.04341 -1.80927 D2 -1.29223 0.00115 0.00000 0.00805 0.00874 -1.28349 D3 1.36604 0.00213 0.00000 0.09869 0.09880 1.46484 D4 1.92648 -0.00173 0.00000 0.06303 0.06414 1.99062 D5 3.05008 0.00113 0.00000 -0.05292 -0.05239 2.99769 D6 -0.00282 0.00385 0.00000 -0.00654 -0.00667 -0.00949 D7 -0.17219 0.00394 0.00000 -0.11030 -0.11012 -0.28231 D8 3.05810 0.00666 0.00000 -0.06392 -0.06440 2.99370 D9 0.17448 0.00701 0.00000 0.01580 0.01644 0.19092 D10 -2.07242 0.01210 0.00000 0.00929 0.01090 -2.06152 D11 1.74206 -0.00760 0.00000 -0.01512 -0.01494 1.72712 D12 1.24109 0.00002 0.00000 0.01399 0.01317 1.25426 D13 -1.51187 -0.01663 0.00000 -0.04878 -0.04834 -1.56021 D14 -2.01285 -0.00901 0.00000 -0.01967 -0.02022 -2.03307 D15 0.24265 0.00024 0.00000 -0.00367 -0.00329 0.23936 D16 -0.25833 0.00786 0.00000 0.02544 0.02482 -0.23350 D17 -3.02997 0.00621 0.00000 0.04372 0.04331 -2.98666 D18 0.17293 0.00296 0.00000 0.06905 0.06852 0.24145 D19 -0.00426 -0.00330 0.00000 0.00883 0.00865 0.00439 D20 -3.08455 -0.00655 0.00000 0.03416 0.03386 -3.05068 D21 1.67527 0.00597 0.00000 -0.02210 -0.02252 1.65276 D22 -1.40501 0.00272 0.00000 0.00323 0.00269 -1.40232 D23 -0.37585 -0.00288 0.00000 -0.01011 -0.01085 -0.38670 D24 -2.45826 0.00120 0.00000 -0.00336 -0.00333 -2.46160 D25 1.68538 0.00138 0.00000 0.00701 0.00731 1.69269 D26 1.83616 -0.01218 0.00000 0.02375 0.02306 1.85922 D27 -0.40332 -0.00448 0.00000 -0.01281 -0.01373 -0.41705 D28 0.04665 0.00947 0.00000 0.01071 0.01005 0.05670 D29 3.10076 0.00705 0.00000 -0.03557 -0.03586 3.06490 D30 -3.03526 0.00617 0.00000 0.03555 0.03486 -3.00040 D31 0.01885 0.00375 0.00000 -0.01072 -0.01105 0.00780 D32 0.23077 -0.00125 0.00000 -0.02972 -0.02933 0.20144 D33 -1.14615 0.00388 0.00000 -0.00395 -0.00353 -1.14969 D34 2.09296 -0.00477 0.00000 0.05719 0.05757 2.15053 D35 -1.85398 -0.00671 0.00000 -0.09969 -0.09941 -1.95339 D36 3.05228 -0.00158 0.00000 -0.07392 -0.07361 2.97867 D37 0.00821 -0.01023 0.00000 -0.01278 -0.01251 -0.00430 D38 1.40334 -0.01020 0.00000 -0.00135 -0.00116 1.40218 D39 0.02642 -0.00507 0.00000 0.02442 0.02463 0.05105 D40 -3.01766 -0.01371 0.00000 0.08556 0.08574 -2.93192 D41 0.24750 -0.00004 0.00000 0.00048 0.00117 0.24867 D42 -1.76272 -0.00325 0.00000 -0.04727 -0.04789 -1.81061 D43 1.46996 -0.01160 0.00000 0.01152 0.01197 1.48192 Item Value Threshold Converged? Maximum Force 0.057708 0.000450 NO RMS Force 0.012710 0.000300 NO Maximum Displacement 0.144205 0.001800 NO RMS Displacement 0.032170 0.001200 NO Predicted change in Energy=-1.493809D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.234913 0.367417 -0.387452 2 1 0 -4.311435 0.256077 -0.482660 3 1 0 -2.900831 1.380505 -0.273697 4 6 0 -0.244664 0.360093 -0.400943 5 1 0 -0.699851 1.345787 -0.220755 6 1 0 0.828338 0.296698 -0.508089 7 6 0 -1.023546 -0.751797 -0.310596 8 1 0 -0.548127 -1.732640 -0.343513 9 6 0 -2.458175 -0.740813 -0.274342 10 1 0 -2.957525 -1.711045 -0.274960 11 6 0 -2.404809 1.237668 -2.030731 12 1 0 -2.791103 0.342807 -2.513468 13 1 0 -3.107162 2.034945 -1.868829 14 6 0 -1.072199 1.428685 -1.869969 15 1 0 -0.702787 2.389276 -1.526129 16 1 0 -0.305043 0.748062 -2.183911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086445 0.000000 3 H 1.072800 1.815987 0.000000 4 C 2.990289 4.068922 2.848273 0.000000 5 H 2.722414 3.781482 2.201890 1.100571 0.000000 6 H 4.065657 5.139997 3.890538 1.080200 1.875770 7 C 2.479655 3.443200 2.841174 1.360558 2.124314 8 H 3.410423 4.258737 3.902789 2.115400 3.084607 9 C 1.358046 2.114654 2.167011 2.475410 2.729190 10 H 2.099905 2.397036 3.092070 3.415421 3.800560 11 C 2.036364 2.644857 1.831285 2.844745 2.488892 12 H 2.171985 2.538329 2.470917 3.308688 3.261263 13 H 2.234155 2.556582 1.736464 3.626805 2.997704 14 C 2.828689 3.713797 2.427818 1.996181 1.692756 15 H 3.434554 4.319920 2.723527 2.365059 1.671191 16 H 3.457787 4.380352 3.284359 1.825688 2.089768 6 7 8 9 10 6 H 0.000000 7 C 2.137246 0.000000 8 H 2.457632 1.090486 0.000000 9 C 3.454307 1.435128 2.153320 0.000000 10 H 4.291636 2.159097 2.410469 1.091192 0.000000 11 C 3.695552 2.970643 3.888020 2.646156 3.476081 12 H 4.138119 3.029036 3.747950 2.509734 3.042519 13 H 4.512347 3.812541 4.803118 3.266253 4.073727 14 C 2.597721 2.681140 3.549464 3.028808 3.994548 15 H 2.785612 3.383304 4.291001 3.800765 4.843748 16 H 2.072839 2.505021 3.098392 3.240244 4.089860 11 12 13 14 15 11 C 0.000000 12 H 1.087674 0.000000 13 H 1.074784 1.838147 0.000000 14 C 1.355796 2.132570 2.123353 0.000000 15 H 2.116058 3.086087 2.454386 1.085092 0.000000 16 H 2.161526 2.540341 3.099550 1.072537 1.812308 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489501 0.274776 0.455764 2 1 0 -2.502092 0.650151 0.336960 3 1 0 -0.883677 0.837822 1.139031 4 6 0 1.280509 -0.848731 0.374507 5 1 0 1.132976 -0.045769 1.112573 6 1 0 2.276385 -1.240251 0.226943 7 6 0 0.189447 -1.430859 -0.192795 8 1 0 0.326891 -2.319504 -0.809706 9 6 0 -1.143298 -0.902807 -0.125383 10 1 0 -1.911984 -1.434576 -0.688450 11 6 0 -0.107171 1.519444 -0.372933 12 1 0 -0.647966 1.268408 -1.282635 13 1 0 -0.539343 2.285745 0.244457 14 6 0 1.154249 1.070457 -0.159830 15 1 0 1.728792 1.453652 0.677120 16 1 0 1.714611 0.450651 -0.832266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4016881 4.2310767 2.4358007 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9369705106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999194 -0.003241 -0.000630 0.040017 Ang= -4.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170866441650 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0081 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009135606 -0.013103749 0.018437775 2 1 0.000494075 0.002540418 0.000100950 3 1 -0.005934549 0.007191508 0.032649849 4 6 -0.002538813 -0.017351125 0.035973403 5 1 0.013913815 0.002239517 0.041731999 6 1 -0.000028933 0.002678938 0.000920443 7 6 -0.004395177 -0.012863076 0.009159024 8 1 -0.000720769 -0.001869631 -0.000217046 9 6 0.007749862 -0.008957833 0.005552808 10 1 0.001915433 -0.002881592 0.000519311 11 6 -0.001671176 -0.001968531 -0.040306205 12 1 0.000021043 0.004649983 -0.011543824 13 1 -0.003884124 0.008154760 -0.009523648 14 6 -0.002599894 0.023866456 -0.043672730 15 1 0.001652446 0.006656527 -0.005753455 16 1 0.005162366 0.001017429 -0.034028656 ------------------------------------------------------------------- Cartesian Forces: Max 0.043672730 RMS 0.015457298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046858994 RMS 0.009925786 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00546 0.00756 0.00816 0.01057 0.01084 Eigenvalues --- 0.01475 0.01662 0.01756 0.01939 0.02194 Eigenvalues --- 0.02332 0.02616 0.03344 0.03663 0.04145 Eigenvalues --- 0.04563 0.05562 0.06144 0.07025 0.07273 Eigenvalues --- 0.07676 0.09138 0.09650 0.11115 0.11880 Eigenvalues --- 0.11970 0.13906 0.19135 0.21477 0.22146 Eigenvalues --- 0.24826 0.25586 0.26232 0.26971 0.27437 Eigenvalues --- 0.27719 0.28134 0.30105 0.36467 0.70023 Eigenvalues --- 0.71371 0.79132 Eigenvectors required to have negative eigenvalues: D35 D7 D40 D36 A20 1 0.28290 0.28237 -0.27648 0.23215 -0.22684 D3 A4 D34 D18 A12 1 -0.22462 0.22074 -0.21685 -0.20261 0.19100 RFO step: Lambda0=1.435157978D-03 Lambda=-4.42484711D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.02762627 RMS(Int)= 0.00048095 Iteration 2 RMS(Cart)= 0.00048450 RMS(Int)= 0.00026070 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00026070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05308 -0.00076 0.00000 -0.00101 -0.00101 2.05207 R2 2.02730 0.01863 0.00000 -0.00069 -0.00083 2.02647 R3 2.56634 0.01463 0.00000 0.00801 0.00784 2.57418 R4 3.46063 0.03582 0.00000 0.12481 0.12510 3.58573 R5 3.28144 0.02452 0.00000 0.11529 0.11526 3.39670 R6 2.07978 0.00981 0.00000 -0.00938 -0.00926 2.07052 R7 2.04128 -0.00028 0.00000 -0.00056 -0.00056 2.04072 R8 2.57108 0.01490 0.00000 0.00604 0.00613 2.57721 R9 3.45005 0.04686 0.00000 0.15604 0.15582 3.60588 R10 3.19884 0.03446 0.00000 0.13356 0.13373 3.33257 R11 3.15809 0.01368 0.00000 0.07244 0.07269 3.23078 R12 2.06072 0.00137 0.00000 0.00130 0.00130 2.06202 R13 2.71200 -0.00147 0.00000 -0.01327 -0.01334 2.69866 R14 2.06205 0.00169 0.00000 0.00162 0.00162 2.06367 R15 2.05541 0.00129 0.00000 -0.00372 -0.00372 2.05169 R16 2.03105 -0.00039 0.00000 0.00672 0.00644 2.03749 R17 2.56208 0.01292 0.00000 0.01243 0.01246 2.57455 R18 2.05053 -0.00074 0.00000 0.00271 0.00222 2.05275 R19 2.02680 0.01043 0.00000 -0.00481 -0.00465 2.02215 A1 1.99834 -0.00251 0.00000 -0.00972 -0.00961 1.98873 A2 2.08334 0.00198 0.00000 0.00037 0.00042 2.08376 A3 2.19405 0.00074 0.00000 0.00546 0.00479 2.19884 A4 1.47963 0.02181 0.00000 -0.03508 -0.03529 1.44434 A5 1.79414 0.01630 0.00000 -0.03524 -0.03526 1.75888 A6 2.07104 -0.00439 0.00000 -0.01323 -0.01335 2.05769 A7 2.07634 0.00480 0.00000 0.01251 0.01245 2.08880 A8 1.52667 -0.00715 0.00000 0.02986 0.02971 1.55638 A9 2.12620 -0.00128 0.00000 -0.00264 -0.00275 2.12345 A10 1.51923 -0.00165 0.00000 -0.01657 -0.01626 1.50297 A11 1.79218 0.01365 0.00000 0.00795 0.00745 1.79963 A12 1.54612 0.00733 0.00000 -0.03104 -0.03113 1.51499 A13 2.01758 0.00543 0.00000 -0.04209 -0.04214 1.97544 A14 2.07542 0.00123 0.00000 0.00456 0.00458 2.08000 A15 2.17450 0.00130 0.00000 -0.01072 -0.01084 2.16366 A16 2.03026 -0.00236 0.00000 0.00515 0.00517 2.03542 A17 2.18449 -0.00017 0.00000 -0.00863 -0.00900 2.17549 A18 2.05308 0.00262 0.00000 0.00608 0.00622 2.05930 A19 2.03828 -0.00257 0.00000 0.00112 0.00129 2.03957 A20 1.97556 0.00861 0.00000 0.03982 0.03973 2.01529 A21 1.71275 -0.00681 0.00000 -0.01237 -0.01186 1.70089 A22 2.03205 -0.00130 0.00000 0.00250 0.00252 2.03456 A23 2.11487 -0.00268 0.00000 0.00022 -0.00024 2.11462 A24 2.11757 0.00456 0.00000 -0.01022 -0.01057 2.10700 A25 1.90163 0.00473 0.00000 -0.01245 -0.01222 1.88941 A26 1.66772 -0.00253 0.00000 0.04306 0.04294 1.71066 A27 2.09084 0.00562 0.00000 -0.00271 -0.00311 2.08773 A28 2.18821 -0.00540 0.00000 -0.00083 -0.00103 2.18718 A29 1.99437 0.00066 0.00000 0.00099 0.00140 1.99577 A30 1.44310 0.00154 0.00000 -0.04258 -0.04236 1.40074 D1 -1.80927 0.00381 0.00000 0.02141 0.02117 -1.78810 D2 -1.28349 0.00067 0.00000 -0.00395 -0.00334 -1.28683 D3 1.46484 0.00177 0.00000 0.05599 0.05567 1.52051 D4 1.99062 -0.00137 0.00000 0.03063 0.03117 2.02178 D5 2.99769 0.00145 0.00000 -0.01432 -0.01409 2.98360 D6 -0.00949 0.00280 0.00000 -0.00150 -0.00137 -0.01086 D7 -0.28231 0.00326 0.00000 -0.05111 -0.05096 -0.33328 D8 2.99370 0.00462 0.00000 -0.03829 -0.03824 2.95546 D9 0.19092 0.00537 0.00000 0.01681 0.01725 0.20817 D10 -2.06152 0.00857 0.00000 0.00363 0.00401 -2.05751 D11 1.72712 -0.00530 0.00000 -0.00707 -0.00689 1.72024 D12 1.25426 0.00025 0.00000 0.01742 0.01676 1.27103 D13 -1.56021 -0.01191 0.00000 -0.03263 -0.03240 -1.59261 D14 -2.03307 -0.00637 0.00000 -0.00814 -0.00875 -2.04182 D15 0.23936 0.00014 0.00000 -0.00581 -0.00549 0.23386 D16 -0.23350 0.00569 0.00000 0.01868 0.01816 -0.21535 D17 -2.98666 0.00469 0.00000 0.02926 0.02931 -2.95735 D18 0.24145 0.00242 0.00000 0.04347 0.04345 0.28490 D19 0.00439 -0.00240 0.00000 0.00201 0.00196 0.00635 D20 -3.05068 -0.00466 0.00000 0.01621 0.01610 -3.03459 D21 1.65276 0.00400 0.00000 -0.01366 -0.01368 1.63908 D22 -1.40232 0.00173 0.00000 0.00055 0.00046 -1.40186 D23 -0.38670 -0.00252 0.00000 -0.01019 -0.01057 -0.39727 D24 -2.46160 0.00116 0.00000 0.00428 0.00425 -2.45734 D25 1.69269 0.00177 0.00000 0.01023 0.01032 1.70302 D26 1.85922 -0.00925 0.00000 0.00383 0.00351 1.86273 D27 -0.41705 -0.00374 0.00000 -0.01298 -0.01338 -0.43043 D28 0.05670 0.00629 0.00000 -0.00482 -0.00483 0.05186 D29 3.06490 0.00531 0.00000 -0.01719 -0.01707 3.04783 D30 -3.00040 0.00392 0.00000 0.00906 0.00898 -2.99142 D31 0.00780 0.00294 0.00000 -0.00331 -0.00326 0.00454 D32 0.20144 -0.00068 0.00000 -0.01552 -0.01537 0.18607 D33 -1.14969 0.00370 0.00000 0.01197 0.01215 -1.13754 D34 2.15053 -0.00345 0.00000 0.03253 0.03273 2.18326 D35 -1.95339 -0.00478 0.00000 -0.05731 -0.05730 -2.01069 D36 2.97867 -0.00040 0.00000 -0.02982 -0.02978 2.94889 D37 -0.00430 -0.00755 0.00000 -0.00926 -0.00920 -0.01350 D38 1.40218 -0.00794 0.00000 -0.01525 -0.01522 1.38696 D39 0.05105 -0.00357 0.00000 0.01224 0.01230 0.06335 D40 -2.93192 -0.01071 0.00000 0.03279 0.03288 -2.89904 D41 0.24867 -0.00011 0.00000 -0.00400 -0.00349 0.24517 D42 -1.81061 -0.00156 0.00000 -0.02400 -0.02414 -1.83475 D43 1.48192 -0.00879 0.00000 -0.00416 -0.00417 1.47776 Item Value Threshold Converged? Maximum Force 0.046859 0.000450 NO RMS Force 0.009926 0.000300 NO Maximum Displacement 0.123630 0.001800 NO RMS Displacement 0.027576 0.001200 NO Predicted change in Energy=-1.655737D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.222107 0.363508 -0.377787 2 1 0 -4.297092 0.260252 -0.491570 3 1 0 -2.895707 1.373361 -0.224116 4 6 0 -0.257012 0.359802 -0.382899 5 1 0 -0.700766 1.339857 -0.175363 6 1 0 0.815088 0.305248 -0.500436 7 6 0 -1.024656 -0.763259 -0.285883 8 1 0 -0.542875 -1.741646 -0.322064 9 6 0 -2.452381 -0.753744 -0.255924 10 1 0 -2.952585 -1.724437 -0.267046 11 6 0 -2.412774 1.241663 -2.054384 12 1 0 -2.802713 0.374712 -2.578890 13 1 0 -3.104648 2.049234 -1.876505 14 6 0 -1.072145 1.426345 -1.897166 15 1 0 -0.700695 2.379737 -1.532409 16 1 0 -0.310764 0.761091 -2.247598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085909 0.000000 3 H 1.072360 1.809537 0.000000 4 C 2.965102 4.042767 2.831118 0.000000 5 H 2.711346 3.768169 2.195739 1.095672 0.000000 6 H 4.039479 5.112386 3.871334 1.079903 1.863841 7 C 2.471203 3.434926 2.840739 1.363802 2.130779 8 H 3.407795 4.257989 3.904957 2.121674 3.089031 9 C 1.362197 2.118176 2.173045 2.464904 2.730899 10 H 2.108179 2.407716 3.098618 3.409338 3.803813 11 C 2.058435 2.637462 1.897485 2.866854 2.543882 12 H 2.240730 2.569664 2.559474 3.362022 3.335660 13 H 2.258677 2.557425 1.797456 3.632364 3.029149 14 C 2.839097 3.706177 2.475335 2.023601 1.763522 15 H 3.428680 4.302282 2.746361 2.366087 1.709656 16 H 3.482842 4.384665 3.339354 1.908147 2.186603 6 7 8 9 10 6 H 0.000000 7 C 2.138317 0.000000 8 H 2.462855 1.091175 0.000000 9 C 3.443488 1.428071 2.150940 0.000000 10 H 4.285960 2.154327 2.410399 1.092049 0.000000 11 C 3.702800 3.012339 3.923976 2.686573 3.504814 12 H 4.172923 3.116786 3.831332 2.606208 3.126262 13 H 4.505484 3.842729 4.832157 3.302789 4.105371 14 C 2.601800 2.718981 3.577323 3.058024 4.015067 15 H 2.768768 3.396646 4.298330 3.810055 4.849370 16 H 2.127889 2.584882 3.166268 3.293633 4.132754 11 12 13 14 15 11 C 0.000000 12 H 1.085708 0.000000 13 H 1.078194 1.840797 0.000000 14 C 1.362392 2.136713 2.125908 0.000000 15 H 2.121058 3.087673 2.450841 1.086269 0.000000 16 H 2.164886 2.543394 3.098840 1.070078 1.812059 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529210 1.406741 0.460174 2 1 0 -0.699971 2.471697 0.334041 3 1 0 0.225319 1.169693 1.184363 4 6 0 -0.096571 -1.525525 0.379741 5 1 0 0.490018 -1.009730 1.148095 6 1 0 0.086603 -2.578668 0.226361 7 6 0 -1.154069 -0.890605 -0.202093 8 1 0 -1.835713 -1.462322 -0.833887 9 6 0 -1.372633 0.519131 -0.136790 10 1 0 -2.206345 0.916660 -0.719427 11 6 0 1.280293 0.876157 -0.365256 12 1 0 0.850036 1.230526 -1.296955 13 1 0 1.711974 1.623059 0.281498 14 6 0 1.528338 -0.447952 -0.161984 15 1 0 2.119251 -0.758044 0.695131 16 1 0 1.321937 -1.230562 -0.861974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4171771 4.1113865 2.4122876 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3950402855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.868242 -0.004155 0.003528 0.496111 Ang= -59.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.153710118391 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 1.0073 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006742668 -0.012471119 0.014115960 2 1 0.000291517 0.001956687 0.000169879 3 1 -0.003522491 0.005289159 0.026892910 4 6 -0.003819355 -0.015302872 0.029604591 5 1 0.011316261 0.001418614 0.033725737 6 1 0.000061144 0.002233535 0.000778885 7 6 0.001056108 -0.007648966 0.006286615 8 1 -0.000474196 -0.001181344 -0.000250746 9 6 0.001718526 -0.004736671 0.002681717 10 1 0.001395645 -0.001911009 0.000409940 11 6 0.003578641 -0.000153965 -0.032236945 12 1 -0.000410922 0.003581671 -0.007217584 13 1 -0.003045468 0.005252063 -0.007793523 14 6 -0.006704322 0.018683810 -0.034681414 15 1 0.001241802 0.005022271 -0.005375660 16 1 0.004059777 -0.000031862 -0.027110362 ------------------------------------------------------------------- Cartesian Forces: Max 0.034681414 RMS 0.012352433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036543049 RMS 0.007468853 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00427 0.00754 0.00815 0.01055 0.01090 Eigenvalues --- 0.01468 0.01662 0.01754 0.01946 0.02194 Eigenvalues --- 0.02325 0.02595 0.03307 0.03581 0.04008 Eigenvalues --- 0.04438 0.05070 0.06102 0.06950 0.07025 Eigenvalues --- 0.07656 0.09094 0.09640 0.11081 0.11824 Eigenvalues --- 0.11929 0.13855 0.18979 0.21193 0.22005 Eigenvalues --- 0.24794 0.25507 0.26230 0.26874 0.27121 Eigenvalues --- 0.27466 0.28112 0.29321 0.36404 0.69955 Eigenvalues --- 0.71213 0.79040 Eigenvectors required to have negative eigenvalues: D40 D35 D7 D34 A20 1 -0.29165 0.29023 0.27409 -0.24073 -0.23631 D18 D36 A12 D3 A26 1 -0.23433 0.22031 0.19974 -0.19677 -0.18385 RFO step: Lambda0=9.114820908D-03 Lambda=-3.66135015D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.03359534 RMS(Int)= 0.00151063 Iteration 2 RMS(Cart)= 0.00138219 RMS(Int)= 0.00074614 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00074614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05207 -0.00049 0.00000 0.00187 0.00187 2.05394 R2 2.02647 0.01394 0.00000 -0.00070 -0.00084 2.02563 R3 2.57418 0.00825 0.00000 0.01574 0.01571 2.58989 R4 3.58573 0.02804 0.00000 0.07998 0.08055 3.66628 R5 3.39670 0.01891 0.00000 0.10388 0.10350 3.50020 R6 2.07052 0.00725 0.00000 0.00206 0.00233 2.07285 R7 2.04072 -0.00014 0.00000 0.00016 0.00016 2.04088 R8 2.57721 0.00861 0.00000 0.01489 0.01503 2.59224 R9 3.60588 0.03654 0.00000 0.09819 0.09736 3.70323 R10 3.33257 0.02729 0.00000 0.09605 0.09674 3.42932 R11 3.23078 0.01145 0.00000 0.01712 0.01751 3.24829 R12 2.06202 0.00086 0.00000 -0.00057 -0.00057 2.06145 R13 2.69866 0.00178 0.00000 -0.01999 -0.01990 2.67876 R14 2.06367 0.00106 0.00000 -0.00066 -0.00066 2.06301 R15 2.05169 0.00077 0.00000 0.00204 0.00204 2.05373 R16 2.03749 -0.00072 0.00000 -0.00031 -0.00065 2.03684 R17 2.57455 0.00566 0.00000 0.01791 0.01781 2.59235 R18 2.05275 -0.00070 0.00000 0.00316 0.00257 2.05533 R19 2.02215 0.00805 0.00000 -0.00212 -0.00210 2.02005 A1 1.98873 -0.00166 0.00000 -0.01154 -0.01121 1.97752 A2 2.08376 0.00177 0.00000 -0.01106 -0.01090 2.07286 A3 2.19884 0.00014 0.00000 0.01357 0.01130 2.21014 A4 1.44434 0.01628 0.00000 -0.06926 -0.06915 1.37519 A5 1.75888 0.01166 0.00000 -0.05687 -0.05640 1.70249 A6 2.05769 -0.00344 0.00000 -0.00221 -0.00216 2.05553 A7 2.08880 0.00359 0.00000 -0.00016 -0.00174 2.08705 A8 1.55638 -0.00540 0.00000 0.07135 0.07117 1.62755 A9 2.12345 -0.00083 0.00000 -0.00699 -0.00708 2.11637 A10 1.50297 -0.00103 0.00000 -0.03824 -0.03802 1.46495 A11 1.79963 0.00943 0.00000 0.02080 0.02006 1.81969 A12 1.51499 0.00559 0.00000 -0.08067 -0.08061 1.43439 A13 1.97544 0.00377 0.00000 -0.08113 -0.08150 1.89394 A14 2.08000 0.00076 0.00000 -0.00027 -0.00021 2.07979 A15 2.16366 0.00104 0.00000 -0.01421 -0.01498 2.14868 A16 2.03542 -0.00167 0.00000 0.01160 0.01180 2.04722 A17 2.17549 -0.00029 0.00000 -0.01588 -0.01682 2.15867 A18 2.05930 0.00186 0.00000 -0.00166 -0.00150 2.05781 A19 2.03957 -0.00165 0.00000 0.01236 0.01244 2.05201 A20 2.01529 0.00538 0.00000 0.09165 0.09193 2.10722 A21 1.70089 -0.00444 0.00000 -0.01316 -0.01240 1.68849 A22 2.03456 -0.00160 0.00000 -0.00274 -0.00431 2.03025 A23 2.11462 -0.00157 0.00000 -0.01271 -0.01550 2.09912 A24 2.10700 0.00387 0.00000 -0.00954 -0.01121 2.09579 A25 1.88941 0.00363 0.00000 -0.00269 -0.00305 1.88635 A26 1.71066 -0.00205 0.00000 0.08183 0.08140 1.79206 A27 2.08773 0.00436 0.00000 -0.01803 -0.01868 2.06904 A28 2.18718 -0.00397 0.00000 0.00098 -0.00120 2.18598 A29 1.99577 0.00039 0.00000 0.00682 0.00744 2.00321 A30 1.40074 0.00130 0.00000 -0.07798 -0.07783 1.32290 D1 -1.78810 0.00269 0.00000 0.02307 0.02319 -1.76492 D2 -1.28683 0.00039 0.00000 -0.00404 -0.00346 -1.29030 D3 1.52051 0.00082 0.00000 0.08764 0.08811 1.60862 D4 2.02178 -0.00148 0.00000 0.06053 0.06145 2.08324 D5 2.98360 0.00112 0.00000 -0.04308 -0.04231 2.94129 D6 -0.01086 0.00192 0.00000 -0.00125 -0.00130 -0.01216 D7 -0.33328 0.00278 0.00000 -0.11071 -0.11026 -0.44354 D8 2.95546 0.00357 0.00000 -0.06888 -0.06925 2.88621 D9 0.20817 0.00336 0.00000 0.04472 0.04616 0.25434 D10 -2.05751 0.00550 0.00000 0.01814 0.01910 -2.03841 D11 1.72024 -0.00381 0.00000 -0.00455 -0.00418 1.71606 D12 1.27103 0.00033 0.00000 0.01892 0.01792 1.28895 D13 -1.59261 -0.00822 0.00000 -0.06519 -0.06458 -1.65719 D14 -2.04182 -0.00408 0.00000 -0.04172 -0.04248 -2.08430 D15 0.23386 0.00003 0.00000 0.00065 0.00120 0.23506 D16 -0.21535 0.00417 0.00000 0.02412 0.02330 -0.19205 D17 -2.95735 0.00319 0.00000 0.06694 0.06642 -2.89093 D18 0.28490 0.00162 0.00000 0.10145 0.10067 0.38557 D19 0.00635 -0.00163 0.00000 0.00446 0.00439 0.01073 D20 -3.03459 -0.00320 0.00000 0.03897 0.03863 -2.99596 D21 1.63908 0.00287 0.00000 -0.03040 -0.03078 1.60829 D22 -1.40186 0.00130 0.00000 0.00411 0.00346 -1.39840 D23 -0.39727 -0.00186 0.00000 -0.01741 -0.01868 -0.41595 D24 -2.45734 0.00108 0.00000 -0.01116 -0.01114 -2.46848 D25 1.70302 0.00157 0.00000 0.00357 0.00405 1.70707 D26 1.86273 -0.00673 0.00000 0.02598 0.02527 1.88800 D27 -0.43043 -0.00272 0.00000 -0.02000 -0.02175 -0.45218 D28 0.05186 0.00443 0.00000 0.00270 0.00199 0.05386 D29 3.04783 0.00391 0.00000 -0.03974 -0.03995 3.00788 D30 -2.99142 0.00276 0.00000 0.03698 0.03624 -2.95518 D31 0.00454 0.00225 0.00000 -0.00546 -0.00570 -0.00116 D32 0.18607 -0.00073 0.00000 -0.01997 -0.01964 0.16643 D33 -1.13754 0.00268 0.00000 0.02093 0.02108 -1.11646 D34 2.18326 -0.00295 0.00000 0.09306 0.09310 2.27636 D35 -2.01069 -0.00313 0.00000 -0.12164 -0.12101 -2.13170 D36 2.94889 0.00028 0.00000 -0.08074 -0.08029 2.86860 D37 -0.01350 -0.00535 0.00000 -0.00861 -0.00827 -0.02177 D38 1.38696 -0.00617 0.00000 -0.00491 -0.00463 1.38233 D39 0.06335 -0.00276 0.00000 0.03599 0.03609 0.09944 D40 -2.89904 -0.00839 0.00000 0.10812 0.10811 -2.79093 D41 0.24517 -0.00015 0.00000 0.00656 0.00744 0.25261 D42 -1.83475 -0.00101 0.00000 -0.06319 -0.06397 -1.89873 D43 1.47776 -0.00677 0.00000 0.00783 0.00800 1.48575 Item Value Threshold Converged? Maximum Force 0.036543 0.000450 NO RMS Force 0.007469 0.000300 NO Maximum Displacement 0.144073 0.001800 NO RMS Displacement 0.033593 0.001200 NO Predicted change in Energy=-6.806897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.199157 0.370579 -0.384868 2 1 0 -4.270375 0.266382 -0.536460 3 1 0 -2.896743 1.376923 -0.173155 4 6 0 -0.271549 0.369592 -0.388284 5 1 0 -0.704612 1.339445 -0.114340 6 1 0 0.796339 0.320639 -0.541881 7 6 0 -1.024959 -0.769361 -0.258382 8 1 0 -0.531218 -1.741139 -0.301648 9 6 0 -2.442143 -0.761014 -0.227638 10 1 0 -2.953737 -1.725156 -0.250163 11 6 0 -2.426045 1.228560 -2.049446 12 1 0 -2.808704 0.411355 -2.655131 13 1 0 -3.096663 2.056143 -1.884712 14 6 0 -1.073964 1.397004 -1.890139 15 1 0 -0.710226 2.347549 -1.506602 16 1 0 -0.320076 0.764225 -2.307192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086897 0.000000 3 H 1.071916 1.803374 0.000000 4 C 2.927610 4.002901 2.820042 0.000000 5 H 2.689729 3.747574 2.193240 1.096907 0.000000 6 H 3.998892 5.067008 3.858827 1.079988 1.863763 7 C 2.458169 3.418013 2.849100 1.371756 2.137857 8 H 3.403554 4.250479 3.915933 2.128408 3.091141 9 C 1.370509 2.119752 2.186413 2.452662 2.728328 10 H 2.114351 2.404522 3.103558 3.406050 3.803786 11 C 2.025994 2.572249 1.940112 2.852917 2.592347 12 H 2.303955 2.578035 2.664634 3.402571 3.426977 13 H 2.258575 2.529551 1.852224 3.614556 3.061010 14 C 2.799256 3.650725 2.504188 1.988722 1.814717 15 H 3.370678 4.236401 2.738805 2.314171 1.718924 16 H 3.484163 4.357545 3.401282 1.959668 2.299423 6 7 8 9 10 6 H 0.000000 7 C 2.141401 0.000000 8 H 2.463950 1.090874 0.000000 9 C 3.428773 1.417541 2.148897 0.000000 10 H 4.281757 2.152625 2.423118 1.091699 0.000000 11 C 3.671625 3.026985 3.932465 2.697711 3.498616 12 H 4.179759 3.212513 3.919063 2.720576 3.220184 13 H 4.468852 3.862690 4.848397 3.333266 4.121941 14 C 2.544484 2.712595 3.558908 3.048419 3.996367 15 H 2.703477 3.372275 4.266302 3.781328 4.816524 16 H 2.135292 2.654499 3.216153 3.339770 4.167079 11 12 13 14 15 11 C 0.000000 12 H 1.086787 0.000000 13 H 1.077850 1.838965 0.000000 14 C 1.371814 2.136829 2.127394 0.000000 15 H 2.119163 3.077593 2.433715 1.087631 0.000000 16 H 2.171899 2.537488 3.091436 1.068967 1.816611 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185409 1.466140 0.454874 2 1 0 -0.086100 2.537301 0.299634 3 1 0 0.451291 1.089233 1.230476 4 6 0 -0.425739 -1.450470 0.374109 5 1 0 0.204870 -1.089847 1.195989 6 1 0 -0.458328 -2.514923 0.194521 7 6 0 -1.338656 -0.603305 -0.200879 8 1 0 -2.117032 -1.017360 -0.843292 9 6 0 -1.233942 0.808779 -0.133979 10 1 0 -1.936032 1.396272 -0.728729 11 6 0 1.444634 0.576570 -0.355236 12 1 0 1.204508 1.006303 -1.324140 13 1 0 2.049854 1.182189 0.299513 14 6 0 1.367938 -0.779396 -0.161984 15 1 0 1.850493 -1.207743 0.713574 16 1 0 1.063516 -1.491336 -0.898976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4711228 4.1055562 2.4308230 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4153904791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993500 -0.001080 0.002149 0.113804 Ang= -13.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.145481642175 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005909228 -0.000784262 -0.000897895 2 1 0.000063253 0.001606977 0.000666453 3 1 -0.002156671 0.003981990 0.026570904 4 6 -0.006934027 -0.001789120 0.018336061 5 1 0.011296764 -0.000453763 0.030993142 6 1 0.000264209 0.002029904 0.001335220 7 6 -0.006887080 -0.010413750 0.004328099 8 1 -0.000347936 -0.000927790 0.000445048 9 6 0.009801543 -0.007238371 0.000153715 10 1 0.001362354 -0.001599927 0.001227874 11 6 -0.007308843 -0.009031467 -0.020708097 12 1 -0.000809835 0.002994793 -0.003787297 13 1 -0.003292378 0.005094489 -0.007034338 14 6 0.006114019 0.010798981 -0.019886437 15 1 0.001653439 0.005346702 -0.006498718 16 1 0.003090417 0.000384614 -0.025243733 ------------------------------------------------------------------- Cartesian Forces: Max 0.030993142 RMS 0.009706077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026056532 RMS 0.005198657 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03486 0.00753 0.00815 0.01048 0.01088 Eigenvalues --- 0.01456 0.01662 0.01749 0.01941 0.02187 Eigenvalues --- 0.02320 0.02604 0.03251 0.03675 0.03952 Eigenvalues --- 0.04520 0.05364 0.06074 0.06930 0.07015 Eigenvalues --- 0.07668 0.08993 0.09540 0.11050 0.11698 Eigenvalues --- 0.11848 0.13732 0.18710 0.21165 0.21924 Eigenvalues --- 0.24763 0.25494 0.26220 0.26913 0.27173 Eigenvalues --- 0.27455 0.28093 0.29345 0.36311 0.69782 Eigenvalues --- 0.71115 0.78816 Eigenvectors required to have negative eigenvalues: D40 D35 D7 D36 A4 1 0.28535 -0.28101 -0.25016 -0.23928 -0.23560 D34 A20 A12 D18 D3 1 0.23350 0.23102 -0.20788 0.20012 0.19655 RFO step: Lambda0=1.255637322D-04 Lambda=-2.20840145D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.02697192 RMS(Int)= 0.00038396 Iteration 2 RMS(Cart)= 0.00036691 RMS(Int)= 0.00019802 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00019802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05394 -0.00031 0.00000 -0.00337 -0.00337 2.05057 R2 2.02563 0.00726 0.00000 0.00166 0.00157 2.02720 R3 2.58989 0.01137 0.00000 0.00003 -0.00018 2.58970 R4 3.66628 0.01798 0.00000 0.12392 0.12390 3.79018 R5 3.50020 0.01262 0.00000 0.09171 0.09172 3.59192 R6 2.07285 0.00197 0.00000 -0.02077 -0.02085 2.05201 R7 2.04088 -0.00002 0.00000 0.00117 0.00117 2.04205 R8 2.59224 0.01068 0.00000 -0.00168 -0.00162 2.59062 R9 3.70323 0.02606 0.00000 0.16720 0.16690 3.87013 R10 3.42932 0.01976 0.00000 0.13631 0.13642 3.56574 R11 3.24829 0.01053 0.00000 0.11207 0.11260 3.36090 R12 2.06145 0.00065 0.00000 0.00093 0.00093 2.06239 R13 2.67876 -0.00497 0.00000 0.00009 -0.00004 2.67872 R14 2.06301 0.00075 0.00000 0.00116 0.00116 2.06418 R15 2.05373 0.00014 0.00000 -0.00742 -0.00742 2.04631 R16 2.03684 0.00177 0.00000 0.00862 0.00860 2.04544 R17 2.59235 0.01393 0.00000 0.00263 0.00275 2.59510 R18 2.05533 0.00120 0.00000 -0.00210 -0.00249 2.05283 R19 2.02005 0.00461 0.00000 0.00119 0.00150 2.02156 A1 1.97752 -0.00124 0.00000 0.00065 0.00076 1.97829 A2 2.07286 0.00164 0.00000 0.01415 0.01432 2.08718 A3 2.21014 -0.00052 0.00000 -0.01579 -0.01608 2.19407 A4 1.37519 0.00422 0.00000 -0.00986 -0.01000 1.36519 A5 1.70249 0.00272 0.00000 -0.02920 -0.02892 1.67357 A6 2.05553 -0.00350 0.00000 -0.03161 -0.03177 2.02376 A7 2.08705 0.00379 0.00000 0.03609 0.03640 2.12345 A8 1.62755 -0.00088 0.00000 0.00133 0.00135 1.62889 A9 2.11637 -0.00085 0.00000 -0.00275 -0.00289 2.11348 A10 1.46495 -0.00059 0.00000 0.00934 0.00952 1.47447 A11 1.81969 0.00298 0.00000 -0.02408 -0.02398 1.79571 A12 1.43439 0.00119 0.00000 0.00417 0.00396 1.43835 A13 1.89394 -0.00031 0.00000 -0.01101 -0.01074 1.88320 A14 2.07979 0.00078 0.00000 0.00461 0.00465 2.08444 A15 2.14868 0.00037 0.00000 -0.00323 -0.00334 2.14534 A16 2.04722 -0.00108 0.00000 -0.00046 -0.00042 2.04679 A17 2.15867 0.00057 0.00000 -0.00178 -0.00227 2.15640 A18 2.05781 0.00165 0.00000 0.01295 0.01309 2.07089 A19 2.05201 -0.00209 0.00000 -0.00728 -0.00719 2.04482 A20 2.10722 0.00275 0.00000 -0.02163 -0.02145 2.08576 A21 1.68849 -0.00209 0.00000 -0.00002 0.00001 1.68850 A22 2.03025 -0.00072 0.00000 -0.00697 -0.00720 2.02305 A23 2.09912 0.00014 0.00000 0.01545 0.01533 2.11445 A24 2.09579 0.00095 0.00000 0.00070 0.00065 2.09644 A25 1.88635 0.00012 0.00000 -0.01643 -0.01623 1.87013 A26 1.79206 0.00119 0.00000 0.01042 0.01038 1.80244 A27 2.06904 0.00358 0.00000 0.01350 0.01339 2.08243 A28 2.18598 -0.00254 0.00000 -0.01073 -0.01082 2.17516 A29 2.00321 -0.00047 0.00000 0.00007 0.00022 2.00343 A30 1.32290 -0.00206 0.00000 -0.01553 -0.01537 1.30753 D1 -1.76492 0.00158 0.00000 0.00083 0.00063 -1.76429 D2 -1.29030 -0.00004 0.00000 -0.00519 -0.00523 -1.29553 D3 1.60862 0.00196 0.00000 0.00355 0.00331 1.61193 D4 2.08324 0.00033 0.00000 -0.00246 -0.00255 2.08069 D5 2.94129 0.00156 0.00000 0.02392 0.02384 2.96513 D6 -0.01216 0.00093 0.00000 -0.00007 -0.00019 -0.01235 D7 -0.44354 0.00081 0.00000 0.01919 0.01909 -0.42445 D8 2.88621 0.00018 0.00000 -0.00479 -0.00495 2.88126 D9 0.25434 0.00247 0.00000 -0.01800 -0.01801 0.23633 D10 -2.03841 0.00228 0.00000 -0.02408 -0.02409 -2.06251 D11 1.71606 -0.00111 0.00000 0.00531 0.00552 1.72158 D12 1.28895 0.00140 0.00000 0.02684 0.02645 1.31540 D13 -1.65719 -0.00386 0.00000 0.01290 0.01313 -1.64406 D14 -2.08430 -0.00135 0.00000 0.03443 0.03406 -2.05024 D15 0.23506 0.00005 0.00000 -0.00563 -0.00536 0.22970 D16 -0.19205 0.00256 0.00000 0.01590 0.01556 -0.17648 D17 -2.89093 0.00260 0.00000 -0.00268 -0.00298 -2.89391 D18 0.38557 0.00207 0.00000 -0.01086 -0.01110 0.37447 D19 0.01073 -0.00058 0.00000 0.00152 0.00150 0.01223 D20 -2.99596 -0.00110 0.00000 -0.00666 -0.00662 -3.00258 D21 1.60829 0.00031 0.00000 -0.00280 -0.00250 1.60579 D22 -1.39840 -0.00021 0.00000 -0.01098 -0.01062 -1.40901 D23 -0.41595 -0.00193 0.00000 -0.00890 -0.00901 -0.42496 D24 -2.46848 0.00151 0.00000 0.02293 0.02292 -2.44557 D25 1.70707 0.00244 0.00000 0.02426 0.02440 1.73147 D26 1.88800 -0.00480 0.00000 -0.02780 -0.02777 1.86024 D27 -0.45218 -0.00256 0.00000 -0.01132 -0.01133 -0.46351 D28 0.05386 0.00093 0.00000 -0.01383 -0.01383 0.04003 D29 3.00788 0.00194 0.00000 0.01210 0.01190 3.01978 D30 -2.95518 0.00029 0.00000 -0.02224 -0.02215 -2.97734 D31 -0.00116 0.00130 0.00000 0.00369 0.00358 0.00242 D32 0.16643 -0.00056 0.00000 -0.01073 -0.01092 0.15551 D33 -1.11646 0.00207 0.00000 -0.00649 -0.00613 -1.12259 D34 2.27636 -0.00074 0.00000 -0.02082 -0.02057 2.25579 D35 -2.13170 -0.00249 0.00000 0.00784 0.00757 -2.12413 D36 2.86860 0.00014 0.00000 0.01207 0.01236 2.88095 D37 -0.02177 -0.00266 0.00000 -0.00226 -0.00208 -0.02385 D38 1.38233 -0.00350 0.00000 -0.01900 -0.01937 1.36296 D39 0.09944 -0.00087 0.00000 -0.01477 -0.01458 0.08486 D40 -2.79093 -0.00367 0.00000 -0.02910 -0.02902 -2.81995 D41 0.25261 -0.00003 0.00000 -0.00706 -0.00678 0.24583 D42 -1.89873 0.00047 0.00000 0.01390 0.01388 -1.88484 D43 1.48575 -0.00277 0.00000 -0.00175 -0.00175 1.48401 Item Value Threshold Converged? Maximum Force 0.026057 0.000450 NO RMS Force 0.005199 0.000300 NO Maximum Displacement 0.103566 0.001800 NO RMS Displacement 0.026994 0.001200 NO Predicted change in Energy=-9.905920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.203611 0.362856 -0.367275 2 1 0 -4.275531 0.278117 -0.513141 3 1 0 -2.884278 1.359125 -0.130075 4 6 0 -0.283329 0.371533 -0.351140 5 1 0 -0.691504 1.342351 -0.086506 6 1 0 0.787888 0.330019 -0.487077 7 6 0 -1.029210 -0.774322 -0.250947 8 1 0 -0.531085 -1.744243 -0.297955 9 6 0 -2.446657 -0.772084 -0.237041 10 1 0 -2.947162 -1.742355 -0.271986 11 6 0 -2.422711 1.234021 -2.077904 12 1 0 -2.822747 0.420091 -2.669577 13 1 0 -3.099944 2.056108 -1.885239 14 6 0 -1.068225 1.408913 -1.934225 15 1 0 -0.691591 2.352694 -1.550167 16 1 0 -0.324135 0.768902 -2.359791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085113 0.000000 3 H 1.072749 1.803026 0.000000 4 C 2.920340 3.996579 2.790903 0.000000 5 H 2.710890 3.762959 2.193271 1.085875 0.000000 6 H 3.993432 5.063752 3.830315 1.080606 1.836811 7 C 2.456568 3.422715 2.829750 1.370898 2.149742 8 H 3.403978 4.261117 3.898281 2.130897 3.097984 9 C 1.370412 2.126954 2.178303 2.449667 2.752101 10 H 2.122913 2.430026 3.105362 3.401587 3.825938 11 C 2.072435 2.606756 2.005675 2.881415 2.640924 12 H 2.334294 2.604026 2.708254 3.438917 3.473473 13 H 2.276416 2.534938 1.900763 3.622785 3.089575 14 C 2.847709 3.685782 2.560368 2.048994 1.886906 15 H 3.415983 4.268948 2.794945 2.351455 1.778510 16 H 3.525107 4.389136 3.445915 2.047986 2.373106 6 7 8 9 10 6 H 0.000000 7 C 2.139433 0.000000 8 H 2.465364 1.091368 0.000000 9 C 3.426286 1.417518 2.149005 0.000000 10 H 4.276867 2.148504 2.416217 1.092315 0.000000 11 C 3.695389 3.051731 3.951774 2.722831 3.520682 12 H 4.219966 3.239317 3.944699 2.734951 3.231114 13 H 4.477665 3.869133 4.853986 3.337966 4.129680 14 C 2.589094 2.757076 3.592811 3.088245 4.027895 15 H 2.722175 3.402968 4.287037 3.816909 4.846728 16 H 2.221772 2.706639 3.257283 3.374286 4.188748 11 12 13 14 15 11 C 0.000000 12 H 1.082861 0.000000 13 H 1.082401 1.835368 0.000000 14 C 1.373268 2.144029 2.132872 0.000000 15 H 2.127607 3.087047 2.449571 1.086313 0.000000 16 H 2.167906 2.541791 3.096323 1.069762 1.816291 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330204 1.445685 0.469471 2 1 0 -0.306137 2.522387 0.336796 3 1 0 0.301192 1.101186 1.265366 4 6 0 -0.331877 -1.473692 0.394524 5 1 0 0.262118 -1.091250 1.219165 6 1 0 -0.279026 -2.540130 0.228315 7 6 0 -1.290777 -0.708472 -0.217285 8 1 0 -2.019667 -1.186328 -0.874139 9 6 0 -1.298470 0.707862 -0.159900 10 1 0 -2.035700 1.227832 -0.775753 11 6 0 1.417692 0.691434 -0.349646 12 1 0 1.149780 1.122000 -1.306424 13 1 0 1.940094 1.347502 0.334652 14 6 0 1.465641 -0.669386 -0.171511 15 1 0 1.964487 -1.073843 0.704642 16 1 0 1.230824 -1.389935 -0.926535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4438989 3.9820308 2.3981303 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7814575405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999151 -0.000899 0.005589 -0.040812 Ang= -4.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.134422589452 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 1.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003265644 -0.008845875 0.005795368 2 1 0.000136156 0.000974670 0.000252586 3 1 -0.000872250 0.003088478 0.019731452 4 6 -0.003222538 -0.010516508 0.017400252 5 1 0.006049579 0.001083011 0.024224429 6 1 0.000300686 0.001212526 0.000653546 7 6 0.003831253 -0.001558195 0.003013930 8 1 -0.000198738 -0.000421525 -0.000179923 9 6 -0.002147618 -0.001021663 0.000103793 10 1 0.000550197 -0.000691064 0.000213570 11 6 0.005409760 0.001076769 -0.019876447 12 1 -0.000497443 0.001288578 -0.002652826 13 1 -0.001672142 0.002445044 -0.005680828 14 6 -0.007785573 0.009041825 -0.020083599 15 1 0.001082318 0.003434431 -0.004976797 16 1 0.002301996 -0.000590502 -0.017938504 ------------------------------------------------------------------- Cartesian Forces: Max 0.024224429 RMS 0.007896214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021486821 RMS 0.004187845 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05211 0.00769 0.00815 0.01048 0.01209 Eigenvalues --- 0.01592 0.01670 0.01739 0.01952 0.02193 Eigenvalues --- 0.02317 0.02502 0.02998 0.03406 0.03832 Eigenvalues --- 0.04177 0.04944 0.06022 0.06744 0.07000 Eigenvalues --- 0.07617 0.08992 0.09637 0.11071 0.11717 Eigenvalues --- 0.11877 0.13755 0.18602 0.20929 0.21845 Eigenvalues --- 0.24731 0.25350 0.26221 0.26516 0.27011 Eigenvalues --- 0.27456 0.28090 0.29044 0.36375 0.69813 Eigenvalues --- 0.71058 0.78864 Eigenvectors required to have negative eigenvalues: D40 D35 D7 D36 D34 1 -0.28082 0.25625 0.23524 0.22857 -0.22616 A4 A20 R9 A12 D18 1 0.22448 -0.22341 0.20552 0.18711 -0.18420 RFO step: Lambda0=5.629199934D-03 Lambda=-1.92422011D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.02593111 RMS(Int)= 0.00078014 Iteration 2 RMS(Cart)= 0.00086360 RMS(Int)= 0.00039176 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00039176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05057 -0.00024 0.00000 0.00014 0.00014 2.05070 R2 2.02720 0.00747 0.00000 0.00258 0.00239 2.02959 R3 2.58970 0.00184 0.00000 0.01070 0.01055 2.60025 R4 3.79018 0.01665 0.00000 0.10253 0.10275 3.89293 R5 3.59192 0.01137 0.00000 0.10500 0.10497 3.69689 R6 2.05201 0.00474 0.00000 -0.00211 -0.00189 2.05012 R7 2.04205 0.00017 0.00000 0.00125 0.00125 2.04329 R8 2.59062 0.00185 0.00000 0.00939 0.00954 2.60016 R9 3.87013 0.02149 0.00000 0.12572 0.12544 3.99557 R10 3.56574 0.01711 0.00000 0.12412 0.12425 3.68998 R11 3.36090 0.00842 0.00000 0.06654 0.06689 3.42779 R12 2.06239 0.00029 0.00000 -0.00052 -0.00052 2.06186 R13 2.67872 0.00294 0.00000 -0.01250 -0.01251 2.66621 R14 2.06418 0.00035 0.00000 -0.00081 -0.00081 2.06336 R15 2.04631 0.00066 0.00000 0.00021 0.00021 2.04652 R16 2.04544 -0.00068 0.00000 0.00088 0.00067 2.04611 R17 2.59510 -0.00025 0.00000 0.01202 0.01200 2.60710 R18 2.05283 -0.00008 0.00000 0.00076 0.00012 2.05295 R19 2.02156 0.00455 0.00000 0.00185 0.00209 2.02365 A1 1.97829 -0.00065 0.00000 -0.00553 -0.00546 1.97283 A2 2.08718 0.00100 0.00000 -0.00260 -0.00264 2.08454 A3 2.19407 -0.00017 0.00000 -0.00140 -0.00241 2.19166 A4 1.36519 0.00739 0.00000 -0.05798 -0.05840 1.30679 A5 1.67357 0.00476 0.00000 -0.05769 -0.05782 1.61575 A6 2.02376 -0.00178 0.00000 -0.01148 -0.01170 2.01206 A7 2.12345 0.00171 0.00000 0.00947 0.00910 2.13255 A8 1.62889 -0.00242 0.00000 0.05853 0.05846 1.68736 A9 2.11348 -0.00030 0.00000 -0.00679 -0.00704 2.10644 A10 1.47447 -0.00020 0.00000 -0.01880 -0.01821 1.45626 A11 1.79571 0.00376 0.00000 -0.00357 -0.00457 1.79114 A12 1.43835 0.00231 0.00000 -0.06290 -0.06283 1.37552 A13 1.88320 0.00076 0.00000 -0.07331 -0.07317 1.81003 A14 2.08444 0.00018 0.00000 0.00053 0.00056 2.08500 A15 2.14534 0.00076 0.00000 -0.01132 -0.01154 2.13380 A16 2.04679 -0.00087 0.00000 0.00864 0.00866 2.05546 A17 2.15640 -0.00032 0.00000 -0.01395 -0.01446 2.14194 A18 2.07089 0.00075 0.00000 0.00280 0.00296 2.07386 A19 2.04482 -0.00045 0.00000 0.00871 0.00892 2.05374 A20 2.08576 0.00197 0.00000 0.05235 0.05227 2.13804 A21 1.68850 -0.00191 0.00000 -0.00843 -0.00801 1.68049 A22 2.02305 -0.00098 0.00000 -0.00709 -0.00734 2.01571 A23 2.11445 -0.00049 0.00000 -0.00464 -0.00568 2.10877 A24 2.09644 0.00216 0.00000 -0.00734 -0.00797 2.08847 A25 1.87013 0.00165 0.00000 -0.01042 -0.01028 1.85985 A26 1.80244 -0.00065 0.00000 0.06490 0.06473 1.86717 A27 2.08243 0.00257 0.00000 -0.00539 -0.00613 2.07630 A28 2.17516 -0.00199 0.00000 -0.00727 -0.00809 2.16707 A29 2.00343 -0.00004 0.00000 0.00297 0.00342 2.00685 A30 1.30753 0.00055 0.00000 -0.06260 -0.06258 1.24495 D1 -1.76429 0.00141 0.00000 0.01033 0.01008 -1.75421 D2 -1.29553 -0.00005 0.00000 -0.00749 -0.00688 -1.30240 D3 1.61193 0.00040 0.00000 0.05726 0.05688 1.66881 D4 2.08069 -0.00106 0.00000 0.03944 0.03993 2.12062 D5 2.96513 0.00071 0.00000 -0.01490 -0.01464 2.95049 D6 -0.01235 0.00088 0.00000 0.00217 0.00226 -0.01009 D7 -0.42445 0.00157 0.00000 -0.06484 -0.06451 -0.48896 D8 2.88126 0.00174 0.00000 -0.04778 -0.04761 2.83365 D9 0.23633 0.00117 0.00000 0.02208 0.02286 0.25919 D10 -2.06251 0.00216 0.00000 0.00081 0.00125 -2.06126 D11 1.72158 -0.00161 0.00000 0.00426 0.00435 1.72593 D12 1.31540 0.00045 0.00000 0.02320 0.02219 1.33759 D13 -1.64406 -0.00352 0.00000 -0.03990 -0.03984 -1.68389 D14 -2.05024 -0.00146 0.00000 -0.02097 -0.02199 -2.07223 D15 0.22970 -0.00018 0.00000 -0.00291 -0.00255 0.22715 D16 -0.17648 0.00188 0.00000 0.01603 0.01529 -0.16119 D17 -2.89391 0.00147 0.00000 0.04808 0.04809 -2.84582 D18 0.37447 0.00089 0.00000 0.06792 0.06777 0.44224 D19 0.01223 -0.00070 0.00000 0.00122 0.00114 0.01337 D20 -3.00258 -0.00129 0.00000 0.02106 0.02082 -2.98175 D21 1.60579 0.00127 0.00000 -0.02502 -0.02488 1.58091 D22 -1.40901 0.00069 0.00000 -0.00518 -0.00520 -1.41421 D23 -0.42496 -0.00087 0.00000 -0.01355 -0.01422 -0.43919 D24 -2.44557 0.00073 0.00000 0.00296 0.00284 -2.44273 D25 1.73147 0.00100 0.00000 0.01392 0.01375 1.74522 D26 1.86024 -0.00307 0.00000 0.01108 0.01073 1.87097 D27 -0.46351 -0.00125 0.00000 -0.01551 -0.01647 -0.47997 D28 0.04003 0.00186 0.00000 -0.00516 -0.00511 0.03492 D29 3.01978 0.00180 0.00000 -0.02247 -0.02232 2.99747 D30 -2.97734 0.00122 0.00000 0.01479 0.01477 -2.96256 D31 0.00242 0.00116 0.00000 -0.00251 -0.00243 -0.00001 D32 0.15551 -0.00073 0.00000 -0.01782 -0.01768 0.13783 D33 -1.12259 0.00135 0.00000 0.00894 0.00902 -1.11357 D34 2.25579 -0.00155 0.00000 0.05949 0.05943 2.31522 D35 -2.12413 -0.00134 0.00000 -0.07775 -0.07751 -2.20164 D36 2.88095 0.00073 0.00000 -0.05099 -0.05081 2.83015 D37 -0.02385 -0.00217 0.00000 -0.00043 -0.00040 -0.02425 D38 1.36296 -0.00354 0.00000 -0.01165 -0.01154 1.35142 D39 0.08486 -0.00147 0.00000 0.01511 0.01516 0.10002 D40 -2.81995 -0.00437 0.00000 0.06567 0.06556 -2.75438 D41 0.24583 -0.00015 0.00000 0.00151 0.00203 0.24786 D42 -1.88484 -0.00043 0.00000 -0.04113 -0.04149 -1.92633 D43 1.48401 -0.00355 0.00000 0.00834 0.00820 1.49221 Item Value Threshold Converged? Maximum Force 0.021487 0.000450 NO RMS Force 0.004188 0.000300 NO Maximum Displacement 0.111599 0.001800 NO RMS Displacement 0.026063 0.001200 NO Predicted change in Energy=-6.196637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.188370 0.368872 -0.365966 2 1 0 -4.257954 0.292640 -0.532714 3 1 0 -2.877632 1.354907 -0.074965 4 6 0 -0.299101 0.383930 -0.339739 5 1 0 -0.692589 1.345538 -0.027594 6 1 0 0.771108 0.349687 -0.490125 7 6 0 -1.031043 -0.776463 -0.234988 8 1 0 -0.521330 -1.739475 -0.292271 9 6 0 -2.441924 -0.778846 -0.228420 10 1 0 -2.947601 -1.745142 -0.281077 11 6 0 -2.430014 1.220431 -2.081295 12 1 0 -2.832567 0.441001 -2.716333 13 1 0 -3.093615 2.054159 -1.889230 14 6 0 -1.067390 1.386621 -1.943501 15 1 0 -0.688947 2.327092 -1.552978 16 1 0 -0.334863 0.766774 -2.418847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085185 0.000000 3 H 1.074013 1.800898 0.000000 4 C 2.889427 3.964605 2.767982 0.000000 5 H 2.701350 3.751742 2.185576 1.084877 0.000000 6 H 3.961470 5.029565 3.807377 1.081265 1.829771 7 C 2.446018 3.412415 2.824577 1.375945 2.158808 8 H 3.400538 4.260242 3.895456 2.135530 3.101078 9 C 1.375993 2.130409 2.183183 2.440519 2.759259 10 H 2.129374 2.435755 3.107681 3.398668 3.834271 11 C 2.059759 2.569097 2.060050 2.876376 2.692951 12 H 2.378240 2.611883 2.795367 3.474177 3.553451 13 H 2.273654 2.509735 1.956312 3.605537 3.119737 14 C 2.832487 3.656065 2.601808 2.041496 1.952655 15 H 3.389799 4.232935 2.814250 2.323748 1.813906 16 H 3.537675 4.378691 3.507898 2.114364 2.486167 6 7 8 9 10 6 H 0.000000 7 C 2.140340 0.000000 8 H 2.464576 1.091091 0.000000 9 C 3.415501 1.410898 2.148387 0.000000 10 H 4.273266 2.147943 2.426304 1.091884 0.000000 11 C 3.679293 3.058358 3.950281 2.725875 3.507606 12 H 4.236840 3.299210 3.996545 2.798275 3.274589 13 H 4.449585 3.873389 4.853719 3.347971 4.128216 14 C 2.562734 2.756677 3.577319 3.085465 4.013326 15 H 2.677974 3.389127 4.260803 3.804502 4.827250 16 H 2.262101 2.763238 3.292168 3.409782 4.207871 11 12 13 14 15 11 C 0.000000 12 H 1.082974 0.000000 13 H 1.082755 1.831536 0.000000 14 C 1.379620 2.146466 2.134044 0.000000 15 H 2.129585 3.083154 2.443356 1.086376 0.000000 16 H 2.170116 2.536366 3.090076 1.070869 1.819257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271189 1.439996 0.474839 2 1 0 -0.183126 2.512603 0.335606 3 1 0 0.294664 1.077088 1.312462 4 6 0 -0.387962 -1.446151 0.401961 5 1 0 0.172870 -1.104587 1.265534 6 1 0 -0.360608 -2.512632 0.225883 7 6 0 -1.322909 -0.654663 -0.224656 8 1 0 -2.050722 -1.112984 -0.896006 9 6 0 -1.274314 0.754374 -0.170931 10 1 0 -1.968304 1.310200 -0.804686 11 6 0 1.443964 0.643176 -0.341211 12 1 0 1.259233 1.087968 -1.311194 13 1 0 1.992448 1.261547 0.358175 14 6 0 1.432431 -0.726699 -0.177923 15 1 0 1.897420 -1.155127 0.705507 16 1 0 1.225996 -1.424269 -0.963760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4687231 3.9612436 2.4115684 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.6970856729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 -0.001271 0.003348 0.019631 Ang= -2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.127876367971 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002630307 -0.002082024 -0.003032663 2 1 -0.000065583 0.000600723 0.000581686 3 1 -0.000067450 0.001767264 0.017553993 4 6 -0.003301503 -0.002442044 0.008329445 5 1 0.004682405 -0.000090838 0.020922847 6 1 0.000344185 0.000931711 0.000818130 7 6 -0.000291519 -0.002581958 0.001766109 8 1 -0.000132738 -0.000247708 0.000183960 9 6 0.001658328 -0.002180551 -0.000771092 10 1 0.000419608 -0.000400774 0.000582952 11 6 -0.000192077 -0.002230867 -0.011015156 12 1 -0.000485712 0.000489742 -0.000809393 13 1 -0.001719930 0.002262576 -0.005197632 14 6 -0.000726225 0.003156778 -0.009678475 15 1 0.001157142 0.003394667 -0.005451832 16 1 0.001351376 -0.000346697 -0.014782881 ------------------------------------------------------------------- Cartesian Forces: Max 0.020922847 RMS 0.005455470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013284792 RMS 0.002558603 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06040 0.00767 0.00814 0.01037 0.01205 Eigenvalues --- 0.01463 0.01653 0.01738 0.01920 0.02145 Eigenvalues --- 0.02313 0.02450 0.02970 0.03416 0.03746 Eigenvalues --- 0.04176 0.04938 0.05962 0.06652 0.06963 Eigenvalues --- 0.07563 0.08895 0.09554 0.11036 0.11623 Eigenvalues --- 0.11828 0.13665 0.18291 0.20839 0.21748 Eigenvalues --- 0.24684 0.25322 0.26217 0.26528 0.27000 Eigenvalues --- 0.27443 0.28075 0.29003 0.36327 0.69691 Eigenvalues --- 0.71011 0.78722 Eigenvectors required to have negative eigenvalues: D40 D35 A4 D7 D36 1 0.28533 -0.25433 -0.24198 -0.23428 -0.23016 D34 A20 A12 D18 A8 1 0.22433 0.21678 -0.19922 0.18998 0.18097 RFO step: Lambda0=3.002244790D-04 Lambda=-1.31347773D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.02335928 RMS(Int)= 0.00049852 Iteration 2 RMS(Cart)= 0.00060228 RMS(Int)= 0.00024942 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00024942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05070 -0.00007 0.00000 -0.00201 -0.00201 2.04870 R2 2.02959 0.00420 0.00000 0.00815 0.00800 2.03759 R3 2.60025 0.00311 0.00000 0.00213 0.00190 2.60215 R4 3.89293 0.00949 0.00000 0.10729 0.10717 4.00010 R5 3.69689 0.00722 0.00000 0.11337 0.11350 3.81039 R6 2.05012 0.00213 0.00000 -0.00464 -0.00453 2.04559 R7 2.04329 0.00020 0.00000 0.00155 0.00155 2.04485 R8 2.60016 0.00271 0.00000 0.00163 0.00177 2.60193 R9 3.99557 0.01328 0.00000 0.13281 0.13281 4.12838 R10 3.68998 0.01136 0.00000 0.13529 0.13524 3.82523 R11 3.42779 0.00718 0.00000 0.11846 0.11882 3.54660 R12 2.06186 0.00015 0.00000 -0.00018 -0.00018 2.06168 R13 2.66621 -0.00022 0.00000 0.00116 0.00108 2.66729 R14 2.06336 0.00013 0.00000 -0.00088 -0.00088 2.06248 R15 2.04652 0.00030 0.00000 -0.00127 -0.00127 2.04525 R16 2.04611 0.00070 0.00000 0.00083 0.00079 2.04691 R17 2.60710 0.00354 0.00000 0.00236 0.00242 2.60953 R18 2.05295 0.00086 0.00000 -0.00351 -0.00404 2.04891 R19 2.02365 0.00286 0.00000 0.00717 0.00739 2.03104 A1 1.97283 -0.00026 0.00000 0.00203 0.00197 1.97480 A2 2.08454 0.00093 0.00000 0.00855 0.00853 2.09307 A3 2.19166 -0.00081 0.00000 -0.01751 -0.01776 2.17390 A4 1.30679 0.00050 0.00000 -0.03326 -0.03387 1.27293 A5 1.61575 -0.00039 0.00000 -0.04836 -0.04847 1.56728 A6 2.01206 -0.00159 0.00000 -0.01892 -0.01921 1.99285 A7 2.13255 0.00163 0.00000 0.01707 0.01731 2.14986 A8 1.68736 0.00049 0.00000 0.04118 0.04124 1.72860 A9 2.10644 -0.00028 0.00000 -0.00419 -0.00441 2.10203 A10 1.45626 0.00006 0.00000 0.00094 0.00150 1.45776 A11 1.79114 -0.00003 0.00000 -0.02275 -0.02337 1.76777 A12 1.37552 -0.00045 0.00000 -0.03854 -0.03864 1.33688 A13 1.81003 -0.00159 0.00000 -0.05713 -0.05656 1.75347 A14 2.08500 0.00007 0.00000 0.00118 0.00119 2.08618 A15 2.13380 0.00047 0.00000 -0.00272 -0.00270 2.13110 A16 2.05546 -0.00056 0.00000 0.00064 0.00059 2.05605 A17 2.14194 0.00014 0.00000 -0.00830 -0.00868 2.13326 A18 2.07386 0.00052 0.00000 0.00774 0.00790 2.08175 A19 2.05374 -0.00059 0.00000 0.00135 0.00154 2.05528 A20 2.13804 0.00031 0.00000 0.00351 0.00353 2.14157 A21 1.68049 -0.00034 0.00000 -0.00102 -0.00102 1.67947 A22 2.01571 -0.00048 0.00000 -0.01336 -0.01329 2.00242 A23 2.10877 0.00011 0.00000 0.00163 0.00158 2.11035 A24 2.08847 0.00065 0.00000 0.00707 0.00702 2.09549 A25 1.85985 -0.00017 0.00000 -0.01392 -0.01354 1.84631 A26 1.86717 0.00113 0.00000 0.03980 0.03972 1.90690 A27 2.07630 0.00181 0.00000 0.00803 0.00757 2.08387 A28 2.16707 -0.00116 0.00000 -0.01426 -0.01430 2.15277 A29 2.00685 -0.00047 0.00000 -0.00079 -0.00065 2.00620 A30 1.24495 -0.00127 0.00000 -0.03874 -0.03873 1.20622 D1 -1.75421 0.00041 0.00000 -0.00388 -0.00422 -1.75843 D2 -1.30240 -0.00033 0.00000 -0.01087 -0.01066 -1.31306 D3 1.66881 0.00083 0.00000 0.02218 0.02156 1.69037 D4 2.12062 0.00009 0.00000 0.01520 0.01512 2.13574 D5 2.95049 0.00074 0.00000 0.01100 0.01085 2.96134 D6 -0.01009 0.00034 0.00000 0.00560 0.00561 -0.00448 D7 -0.48896 0.00009 0.00000 -0.01790 -0.01789 -0.50685 D8 2.83365 -0.00030 0.00000 -0.02329 -0.02313 2.81051 D9 0.25919 0.00044 0.00000 -0.01103 -0.01091 0.24827 D10 -2.06126 0.00039 0.00000 -0.01493 -0.01478 -2.07603 D11 1.72593 0.00003 0.00000 0.01102 0.01098 1.73691 D12 1.33759 0.00096 0.00000 0.02547 0.02472 1.36231 D13 -1.68389 -0.00101 0.00000 -0.01470 -0.01478 -1.69868 D14 -2.07223 -0.00008 0.00000 -0.00025 -0.00104 -2.07327 D15 0.22715 -0.00014 0.00000 -0.00759 -0.00726 0.21989 D16 -0.16119 0.00080 0.00000 0.00685 0.00648 -0.15471 D17 -2.84582 0.00118 0.00000 0.02725 0.02734 -2.81848 D18 0.44224 0.00131 0.00000 0.03450 0.03459 0.47684 D19 0.01337 -0.00008 0.00000 -0.00178 -0.00188 0.01149 D20 -2.98175 0.00004 0.00000 0.00548 0.00538 -2.97638 D21 1.58091 -0.00009 0.00000 -0.01509 -0.01477 1.56614 D22 -1.41421 0.00003 0.00000 -0.00783 -0.00752 -1.42173 D23 -0.43919 -0.00067 0.00000 -0.00270 -0.00279 -0.44198 D24 -2.44273 0.00097 0.00000 0.01932 0.01911 -2.42362 D25 1.74522 0.00125 0.00000 0.02336 0.02311 1.76834 D26 1.87097 -0.00162 0.00000 -0.00168 -0.00168 1.86929 D27 -0.47997 -0.00084 0.00000 -0.00218 -0.00231 -0.48228 D28 0.03492 0.00001 0.00000 -0.01033 -0.01007 0.02484 D29 2.99747 0.00050 0.00000 -0.00435 -0.00426 2.99320 D30 -2.96256 0.00008 0.00000 -0.00324 -0.00299 -2.96555 D31 -0.00001 0.00058 0.00000 0.00275 0.00282 0.00280 D32 0.13783 -0.00074 0.00000 -0.01854 -0.01865 0.11918 D33 -1.11357 0.00051 0.00000 -0.01620 -0.01605 -1.12962 D34 2.31522 -0.00022 0.00000 0.01362 0.01363 2.32885 D35 -2.20164 -0.00093 0.00000 -0.02360 -0.02371 -2.22535 D36 2.83015 0.00032 0.00000 -0.02126 -0.02111 2.80904 D37 -0.02425 -0.00041 0.00000 0.00856 0.00857 -0.01568 D38 1.35142 -0.00159 0.00000 -0.00752 -0.00771 1.34370 D39 0.10002 -0.00034 0.00000 -0.00518 -0.00511 0.09490 D40 -2.75438 -0.00107 0.00000 0.02464 0.02457 -2.72981 D41 0.24786 -0.00009 0.00000 -0.00654 -0.00624 0.24162 D42 -1.92633 -0.00004 0.00000 -0.01528 -0.01523 -1.94156 D43 1.49221 -0.00108 0.00000 0.01205 0.01190 1.50411 Item Value Threshold Converged? Maximum Force 0.013285 0.000450 NO RMS Force 0.002559 0.000300 NO Maximum Displacement 0.097089 0.001800 NO RMS Displacement 0.023487 0.001200 NO Predicted change in Energy=-5.547200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.188060 0.367149 -0.358276 2 1 0 -4.257199 0.305834 -0.527105 3 1 0 -2.866877 1.340658 -0.024012 4 6 0 -0.310832 0.394657 -0.316295 5 1 0 -0.687240 1.350935 0.023720 6 1 0 0.760984 0.366729 -0.462384 7 6 0 -1.033501 -0.774022 -0.228280 8 1 0 -0.516497 -1.732345 -0.296081 9 6 0 -2.444910 -0.785500 -0.234792 10 1 0 -2.945070 -1.753051 -0.304641 11 6 0 -2.429070 1.217992 -2.091365 12 1 0 -2.841495 0.449151 -2.731806 13 1 0 -3.093803 2.050936 -1.897449 14 6 0 -1.063403 1.378885 -1.965048 15 1 0 -0.670693 2.315727 -1.586004 16 1 0 -0.346164 0.757989 -2.470224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084123 0.000000 3 H 1.078244 1.804705 0.000000 4 C 2.877665 3.952992 2.741116 0.000000 5 H 2.714379 3.760353 2.180184 1.082479 0.000000 6 H 3.950415 5.018970 3.781809 1.082086 1.817226 7 C 2.441576 3.412860 2.806219 1.376884 2.167682 8 H 3.398380 4.266192 3.878357 2.137017 3.104519 9 C 1.376997 2.135615 2.177851 2.440021 2.778595 10 H 2.134753 2.451567 3.107395 3.398822 3.852317 11 C 2.074512 2.573130 2.116760 2.883693 2.743215 12 H 2.400099 2.624017 2.850891 3.498845 3.612056 13 H 2.283216 2.505337 2.016373 3.603920 3.157917 14 C 2.849472 3.663257 2.649831 2.062390 2.024223 15 H 3.411950 4.245464 2.865973 2.330702 1.876781 16 H 3.562226 4.390484 3.560541 2.184643 2.586054 6 7 8 9 10 6 H 0.000000 7 C 2.139228 0.000000 8 H 2.462869 1.090996 0.000000 9 C 3.414262 1.411470 2.149197 0.000000 10 H 4.272374 2.149051 2.428676 1.091418 0.000000 11 C 3.681667 3.063792 3.947844 2.731501 3.505101 12 H 4.258511 3.321541 4.012143 2.813667 3.278955 13 H 4.444699 3.874450 4.849753 3.351248 4.126678 14 C 2.571156 2.766273 3.572717 3.096274 4.013308 15 H 2.666611 3.394348 4.251419 3.819847 4.834215 16 H 2.326001 2.801036 3.310237 3.432820 4.213001 11 12 13 14 15 11 C 0.000000 12 H 1.082301 0.000000 13 H 1.083176 1.823603 0.000000 14 C 1.380902 2.148007 2.139801 0.000000 15 H 2.133613 3.083723 2.457351 1.084237 0.000000 16 H 2.166480 2.527940 3.090196 1.074778 1.820361 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317924 1.428791 0.483439 2 1 0 -0.242044 2.502971 0.358130 3 1 0 0.209625 1.064898 1.350551 4 6 0 -0.362906 -1.447743 0.416443 5 1 0 0.157228 -1.114185 1.305240 6 1 0 -0.305139 -2.514282 0.243047 7 6 0 -1.305660 -0.685075 -0.235756 8 1 0 -2.003979 -1.165126 -0.922905 9 6 0 -1.291086 0.725604 -0.190805 10 1 0 -1.981332 1.262167 -0.844145 11 6 0 1.436427 0.678300 -0.330571 12 1 0 1.263550 1.132747 -1.297508 13 1 0 1.959680 1.307692 0.378894 14 6 0 1.460150 -0.694815 -0.186068 15 1 0 1.929873 -1.129836 0.688967 16 1 0 1.298536 -1.377425 -1.000361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4544919 3.9159172 2.4069634 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4087650398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.001149 0.004274 -0.012029 Ang= -1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.122206813923 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000886065 -0.001074000 -0.002121219 2 1 0.000023229 0.000335716 0.000267885 3 1 -0.000223025 0.000172867 0.013041975 4 6 -0.001760883 -0.002049462 0.005427010 5 1 0.002149704 -0.000558499 0.016220767 6 1 0.000284894 0.000556931 0.000436154 7 6 -0.000299753 -0.000566854 0.000924991 8 1 -0.000077228 -0.000096798 0.000051894 9 6 0.001245212 -0.000682828 -0.000750677 10 1 0.000201309 -0.000116891 0.000243856 11 6 0.000783384 -0.000485323 -0.008395407 12 1 -0.000224731 -0.000490785 0.000028249 13 1 -0.000957221 0.001855111 -0.003846249 14 6 -0.001619913 0.000311814 -0.007191796 15 1 0.001089020 0.003020365 -0.004353326 16 1 0.000272066 -0.000131362 -0.009984107 ------------------------------------------------------------------- Cartesian Forces: Max 0.016220767 RMS 0.003980182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008670886 RMS 0.001746345 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06016 0.00723 0.00812 0.01040 0.01200 Eigenvalues --- 0.01482 0.01659 0.01712 0.01803 0.02105 Eigenvalues --- 0.02308 0.02390 0.02847 0.03352 0.03744 Eigenvalues --- 0.04090 0.04933 0.05906 0.06574 0.06941 Eigenvalues --- 0.07509 0.08826 0.09513 0.11026 0.11598 Eigenvalues --- 0.11820 0.13625 0.18036 0.20764 0.21685 Eigenvalues --- 0.24663 0.25286 0.26213 0.26513 0.26983 Eigenvalues --- 0.27431 0.28068 0.28951 0.36314 0.69650 Eigenvalues --- 0.71000 0.78669 Eigenvectors required to have negative eigenvalues: D40 D35 A4 D7 D36 1 -0.28239 0.25192 0.24145 0.23263 0.22877 D34 A20 A12 D18 R9 1 -0.22163 -0.21630 0.19522 -0.18798 0.17914 RFO step: Lambda0=1.825538542D-04 Lambda=-9.07246532D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.02439031 RMS(Int)= 0.00044543 Iteration 2 RMS(Cart)= 0.00056813 RMS(Int)= 0.00020471 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00020471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04870 -0.00008 0.00000 -0.00108 -0.00108 2.04762 R2 2.03759 0.00190 0.00000 0.00288 0.00276 2.04035 R3 2.60215 0.00103 0.00000 0.00209 0.00187 2.60401 R4 4.00010 0.00661 0.00000 0.11368 0.11366 4.11376 R5 3.81039 0.00526 0.00000 0.11263 0.11273 3.92313 R6 2.04559 0.00163 0.00000 -0.00142 -0.00121 2.04438 R7 2.04485 0.00021 0.00000 0.00133 0.00133 2.04618 R8 2.60193 0.00038 0.00000 0.00099 0.00107 2.60301 R9 4.12838 0.00867 0.00000 0.11533 0.11530 4.24368 R10 3.82523 0.00835 0.00000 0.13538 0.13526 3.96049 R11 3.54660 0.00582 0.00000 0.12451 0.12488 3.67148 R12 2.06168 0.00005 0.00000 -0.00056 -0.00056 2.06112 R13 2.66729 -0.00078 0.00000 -0.00354 -0.00367 2.66362 R14 2.06248 0.00000 0.00000 -0.00090 -0.00090 2.06158 R15 2.04525 0.00042 0.00000 -0.00067 -0.00067 2.04458 R16 2.04691 0.00060 0.00000 0.00086 0.00078 2.04768 R17 2.60953 0.00093 0.00000 0.00175 0.00186 2.61139 R18 2.04891 0.00111 0.00000 0.00034 -0.00006 2.04885 R19 2.03104 0.00142 0.00000 0.00328 0.00334 2.03438 A1 1.97480 -0.00017 0.00000 0.00115 0.00113 1.97593 A2 2.09307 0.00048 0.00000 0.00503 0.00507 2.09814 A3 2.17390 -0.00040 0.00000 -0.01283 -0.01312 2.16079 A4 1.27293 -0.00059 0.00000 -0.03765 -0.03797 1.23496 A5 1.56728 -0.00087 0.00000 -0.04701 -0.04703 1.52025 A6 1.99285 -0.00086 0.00000 -0.01045 -0.01066 1.98219 A7 2.14986 0.00086 0.00000 0.00575 0.00590 2.15576 A8 1.72860 0.00074 0.00000 0.04880 0.04889 1.77749 A9 2.10203 -0.00010 0.00000 -0.00186 -0.00207 2.09996 A10 1.45776 0.00016 0.00000 -0.00186 -0.00157 1.45619 A11 1.76777 -0.00070 0.00000 -0.02548 -0.02582 1.74195 A12 1.33688 -0.00079 0.00000 -0.04497 -0.04503 1.29185 A13 1.75347 -0.00161 0.00000 -0.06631 -0.06565 1.68781 A14 2.08618 0.00005 0.00000 0.00265 0.00273 2.08891 A15 2.13110 0.00016 0.00000 -0.00815 -0.00829 2.12281 A16 2.05605 -0.00023 0.00000 0.00450 0.00453 2.06058 A17 2.13326 0.00016 0.00000 -0.00942 -0.00989 2.12337 A18 2.08175 0.00019 0.00000 0.00491 0.00512 2.08688 A19 2.05528 -0.00030 0.00000 0.00440 0.00463 2.05991 A20 2.14157 -0.00013 0.00000 -0.00017 -0.00015 2.14142 A21 1.67947 -0.00024 0.00000 -0.00896 -0.00886 1.67061 A22 2.00242 0.00016 0.00000 -0.00499 -0.00489 1.99753 A23 2.11035 0.00014 0.00000 0.00705 0.00699 2.11734 A24 2.09549 -0.00003 0.00000 -0.00150 -0.00153 2.09396 A25 1.84631 -0.00034 0.00000 -0.01572 -0.01549 1.83083 A26 1.90690 0.00095 0.00000 0.04050 0.04043 1.94732 A27 2.08387 0.00102 0.00000 0.00389 0.00354 2.08741 A28 2.15277 -0.00056 0.00000 -0.00871 -0.00876 2.14400 A29 2.00620 -0.00037 0.00000 -0.00387 -0.00392 2.00228 A30 1.20622 -0.00083 0.00000 -0.03635 -0.03652 1.16970 D1 -1.75843 0.00036 0.00000 0.00019 -0.00022 -1.75865 D2 -1.31306 -0.00025 0.00000 -0.00949 -0.00923 -1.32229 D3 1.69037 0.00060 0.00000 0.02299 0.02238 1.71275 D4 2.13574 -0.00001 0.00000 0.01330 0.01337 2.14911 D5 2.96134 0.00040 0.00000 0.00659 0.00644 2.96779 D6 -0.00448 0.00013 0.00000 0.00685 0.00685 0.00237 D7 -0.50685 0.00002 0.00000 -0.01856 -0.01860 -0.52545 D8 2.81051 -0.00025 0.00000 -0.01830 -0.01819 2.79232 D9 0.24827 0.00009 0.00000 -0.00798 -0.00782 0.24046 D10 -2.07603 0.00023 0.00000 -0.00896 -0.00885 -2.08488 D11 1.73691 0.00013 0.00000 0.00689 0.00702 1.74393 D12 1.36231 0.00054 0.00000 0.01359 0.01311 1.37542 D13 -1.69868 -0.00028 0.00000 -0.01811 -0.01800 -1.71667 D14 -2.07327 0.00013 0.00000 -0.01141 -0.01191 -2.08518 D15 0.21989 -0.00025 0.00000 -0.01117 -0.01076 0.20913 D16 -0.15471 0.00016 0.00000 -0.00447 -0.00467 -0.15938 D17 -2.81848 0.00054 0.00000 0.02436 0.02444 -2.79404 D18 0.47684 0.00076 0.00000 0.03172 0.03184 0.50867 D19 0.01149 0.00000 0.00000 -0.00340 -0.00342 0.00807 D20 -2.97638 0.00022 0.00000 0.00397 0.00397 -2.97240 D21 1.56614 -0.00024 0.00000 -0.02083 -0.02064 1.54550 D22 -1.42173 -0.00002 0.00000 -0.01347 -0.01324 -1.43497 D23 -0.44198 -0.00023 0.00000 0.00618 0.00628 -0.43570 D24 -2.42362 0.00066 0.00000 0.01967 0.01960 -2.40403 D25 1.76834 0.00073 0.00000 0.02145 0.02129 1.78963 D26 1.86929 -0.00054 0.00000 0.01577 0.01586 1.88515 D27 -0.48228 -0.00026 0.00000 0.00905 0.00903 -0.47325 D28 0.02484 -0.00026 0.00000 -0.00741 -0.00724 0.01761 D29 2.99320 0.00006 0.00000 -0.00758 -0.00756 2.98564 D30 -2.96555 -0.00006 0.00000 -0.00004 0.00017 -2.96538 D31 0.00280 0.00025 0.00000 -0.00021 -0.00015 0.00265 D32 0.11918 -0.00062 0.00000 -0.01941 -0.01938 0.09980 D33 -1.12962 0.00024 0.00000 -0.01747 -0.01729 -1.14691 D34 2.32885 -0.00006 0.00000 0.01633 0.01637 2.34522 D35 -2.22535 -0.00031 0.00000 -0.01592 -0.01595 -2.24129 D36 2.80904 0.00055 0.00000 -0.01398 -0.01386 2.79518 D37 -0.01568 0.00025 0.00000 0.01982 0.01981 0.00413 D38 1.34370 -0.00108 0.00000 -0.01621 -0.01630 1.32740 D39 0.09490 -0.00021 0.00000 -0.01427 -0.01421 0.08069 D40 -2.72981 -0.00051 0.00000 0.01953 0.01945 -2.71036 D41 0.24162 -0.00017 0.00000 -0.01054 -0.01028 0.23134 D42 -1.94156 -0.00015 0.00000 -0.02186 -0.02191 -1.96347 D43 1.50411 -0.00068 0.00000 0.00923 0.00896 1.51306 Item Value Threshold Converged? Maximum Force 0.008671 0.000450 NO RMS Force 0.001746 0.000300 NO Maximum Displacement 0.106215 0.001800 NO RMS Displacement 0.024627 0.001200 NO Predicted change in Energy=-3.901074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.179792 0.370789 -0.348728 2 1 0 -4.248472 0.324332 -0.521503 3 1 0 -2.850704 1.327932 0.027229 4 6 0 -0.325353 0.407220 -0.293236 5 1 0 -0.699029 1.351408 0.079926 6 1 0 0.747880 0.392279 -0.436008 7 6 0 -1.034204 -0.771855 -0.224757 8 1 0 -0.508362 -1.723836 -0.307510 9 6 0 -2.443521 -0.789103 -0.241985 10 1 0 -2.943224 -1.754422 -0.334784 11 6 0 -2.429882 1.211650 -2.105448 12 1 0 -2.857259 0.450630 -2.744825 13 1 0 -3.086825 2.049726 -1.904909 14 6 0 -1.061615 1.362520 -1.984242 15 1 0 -0.656563 2.298380 -1.616000 16 1 0 -0.356906 0.744074 -2.513263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083552 0.000000 3 H 1.079706 1.806121 0.000000 4 C 2.855211 3.930628 2.706992 0.000000 5 H 2.701767 3.743680 2.152447 1.081839 0.000000 6 H 3.928700 4.997545 3.746977 1.082791 1.810984 7 C 2.434041 3.408988 2.787880 1.377452 2.171041 8 H 3.394951 4.269567 3.861593 2.138947 3.105413 9 C 1.377984 2.139092 2.172582 2.433197 2.780048 10 H 2.138383 2.461657 3.104919 3.395242 3.854164 11 C 2.086979 2.569725 2.176907 2.891413 2.791280 12 H 2.419025 2.625754 2.907573 3.524588 3.667230 13 H 2.291107 2.498043 2.076029 3.594586 3.182576 14 C 2.853964 3.656979 2.692220 2.077061 2.095801 15 H 3.418812 4.242240 2.907959 2.331501 1.942865 16 H 3.576764 4.391762 3.607494 2.245659 2.685243 6 7 8 9 10 6 H 0.000000 7 C 2.139078 0.000000 8 H 2.464264 1.090699 0.000000 9 C 3.408569 1.409528 2.150083 0.000000 10 H 4.271161 2.149861 2.435206 1.090943 0.000000 11 C 3.681925 3.069073 3.942322 2.734172 3.492328 12 H 4.281479 3.341966 4.023198 2.823531 3.267712 13 H 4.428291 3.872658 4.841479 3.352328 4.117943 14 C 2.571511 2.766242 3.555716 3.094286 3.997060 15 H 2.645386 3.391830 4.232296 3.822786 4.826545 16 H 2.378928 2.827371 3.313437 3.444314 4.204437 11 12 13 14 15 11 C 0.000000 12 H 1.081945 0.000000 13 H 1.083587 1.820787 0.000000 14 C 1.381886 2.152758 2.140098 0.000000 15 H 2.136633 3.087311 2.459974 1.084206 0.000000 16 H 2.163832 2.528140 3.086629 1.076547 1.819544 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.312518 1.420791 0.495802 2 1 0 -0.210007 2.493559 0.382906 3 1 0 0.160241 1.039736 1.388584 4 6 0 -0.388148 -1.432717 0.432523 5 1 0 0.093128 -1.111254 1.346532 6 1 0 -0.331634 -2.501138 0.266039 7 6 0 -1.309896 -0.670336 -0.250508 8 1 0 -1.989943 -1.148911 -0.956290 9 6 0 -1.278625 0.738293 -0.211074 10 1 0 -1.938135 1.284752 -0.886785 11 6 0 1.452284 0.665447 -0.322981 12 1 0 1.302198 1.140390 -1.283454 13 1 0 1.972295 1.278102 0.403932 14 6 0 1.455494 -0.710478 -0.194805 15 1 0 1.915364 -1.166245 0.674849 16 1 0 1.314950 -1.374986 -1.030047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4545759 3.8833892 2.4149624 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2667605859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.001275 0.004487 0.005383 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.118248162665 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001110518 -0.000668090 -0.002483931 2 1 0.000007595 0.000149209 0.000240986 3 1 -0.000033901 -0.000053104 0.009404574 4 6 0.000167311 -0.000663076 0.002702055 5 1 0.000681393 -0.000885038 0.012093286 6 1 0.000159348 0.000374559 0.000298297 7 6 0.000588285 -0.000048037 0.000403884 8 1 -0.000051558 -0.000052604 0.000020614 9 6 -0.000369370 -0.000349899 -0.000820077 10 1 0.000091599 -0.000040267 0.000175262 11 6 0.001029104 0.000437083 -0.004205096 12 1 0.000285623 -0.000817637 0.000584830 13 1 -0.000876105 0.001396820 -0.003214098 14 6 -0.001260067 -0.000480264 -0.004866903 15 1 0.000802426 0.002284011 -0.003749105 16 1 -0.000111164 -0.000583667 -0.006584578 ------------------------------------------------------------------- Cartesian Forces: Max 0.012093286 RMS 0.002797295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005529825 RMS 0.001190413 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05999 0.00730 0.00808 0.00954 0.01142 Eigenvalues --- 0.01353 0.01641 0.01735 0.01917 0.02074 Eigenvalues --- 0.02302 0.02344 0.02798 0.03314 0.03700 Eigenvalues --- 0.04050 0.04905 0.05847 0.06499 0.06921 Eigenvalues --- 0.07465 0.08760 0.09475 0.11013 0.11565 Eigenvalues --- 0.11804 0.13580 0.17755 0.20680 0.21631 Eigenvalues --- 0.24625 0.25272 0.26210 0.26490 0.26974 Eigenvalues --- 0.27418 0.28061 0.28917 0.36296 0.69602 Eigenvalues --- 0.70986 0.78652 Eigenvectors required to have negative eigenvalues: D40 D35 A4 D7 D36 1 -0.28184 0.25061 0.24108 0.23161 0.22912 D34 A20 A12 D18 R9 1 -0.21881 -0.21513 0.19283 -0.18723 0.18381 RFO step: Lambda0=7.019704841D-05 Lambda=-6.02959955D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.02326035 RMS(Int)= 0.00044275 Iteration 2 RMS(Cart)= 0.00052285 RMS(Int)= 0.00017213 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00017213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04762 -0.00005 0.00000 -0.00142 -0.00142 2.04620 R2 2.04035 0.00162 0.00000 0.00834 0.00824 2.04859 R3 2.60401 0.00046 0.00000 0.00137 0.00122 2.60523 R4 4.11376 0.00398 0.00000 0.08881 0.08903 4.20279 R5 3.92313 0.00341 0.00000 0.12527 0.12508 4.04821 R6 2.04438 0.00118 0.00000 -0.00096 -0.00079 2.04359 R7 2.04618 0.00011 0.00000 0.00089 0.00089 2.04707 R8 2.60301 0.00035 0.00000 0.00144 0.00151 2.60452 R9 4.24368 0.00511 0.00000 0.09813 0.09814 4.34182 R10 3.96049 0.00553 0.00000 0.13016 0.13008 4.09057 R11 3.67148 0.00456 0.00000 0.14985 0.15010 3.82159 R12 2.06112 0.00002 0.00000 -0.00013 -0.00013 2.06099 R13 2.66362 0.00080 0.00000 0.00502 0.00494 2.66856 R14 2.06158 -0.00002 0.00000 -0.00105 -0.00105 2.06053 R15 2.04458 0.00012 0.00000 0.00196 0.00196 2.04654 R16 2.04768 0.00075 0.00000 -0.00385 -0.00388 2.04381 R17 2.61139 0.00013 0.00000 -0.00207 -0.00200 2.60938 R18 2.04885 0.00085 0.00000 -0.00286 -0.00316 2.04569 R19 2.03438 0.00112 0.00000 0.00656 0.00652 2.04090 A1 1.97593 -0.00008 0.00000 -0.00114 -0.00118 1.97475 A2 2.09814 0.00043 0.00000 0.00655 0.00653 2.10467 A3 2.16079 -0.00045 0.00000 -0.01174 -0.01190 2.14889 A4 1.23496 -0.00113 0.00000 -0.03149 -0.03166 1.20330 A5 1.52025 -0.00125 0.00000 -0.04421 -0.04422 1.47603 A6 1.98219 -0.00049 0.00000 -0.00880 -0.00906 1.97312 A7 2.15576 0.00042 0.00000 0.00256 0.00269 2.15845 A8 1.77749 0.00101 0.00000 0.05172 0.05188 1.82937 A9 2.09996 0.00006 0.00000 -0.00157 -0.00177 2.09819 A10 1.45619 0.00027 0.00000 0.00337 0.00353 1.45972 A11 1.74195 -0.00124 0.00000 -0.03013 -0.03035 1.71160 A12 1.29185 -0.00094 0.00000 -0.04387 -0.04403 1.24782 A13 1.68781 -0.00156 0.00000 -0.06598 -0.06527 1.62255 A14 2.08891 -0.00015 0.00000 -0.00063 -0.00065 2.08827 A15 2.12281 0.00040 0.00000 0.00160 0.00161 2.12441 A16 2.06058 -0.00031 0.00000 -0.00229 -0.00233 2.05825 A17 2.12337 0.00018 0.00000 -0.00442 -0.00464 2.11873 A18 2.08688 0.00007 0.00000 0.00429 0.00439 2.09127 A19 2.05991 -0.00023 0.00000 0.00005 0.00016 2.06007 A20 2.14142 -0.00074 0.00000 -0.00372 -0.00364 2.13778 A21 1.67061 0.00084 0.00000 0.01484 0.01474 1.68535 A22 1.99753 0.00019 0.00000 -0.01180 -0.01190 1.98563 A23 2.11734 -0.00050 0.00000 -0.01784 -0.01789 2.09946 A24 2.09396 0.00037 0.00000 0.01951 0.01935 2.11331 A25 1.83083 -0.00047 0.00000 -0.01949 -0.01913 1.81170 A26 1.94732 0.00078 0.00000 0.03446 0.03423 1.98156 A27 2.08741 0.00064 0.00000 0.01030 0.01008 2.09749 A28 2.14400 -0.00032 0.00000 -0.01739 -0.01731 2.12669 A29 2.00228 -0.00032 0.00000 -0.00114 -0.00133 2.00095 A30 1.16970 -0.00069 0.00000 -0.03034 -0.03052 1.13918 D1 -1.75865 -0.00021 0.00000 -0.01070 -0.01097 -1.76962 D2 -1.32229 -0.00039 0.00000 -0.01622 -0.01599 -1.33828 D3 1.71275 0.00001 0.00000 0.00871 0.00829 1.72104 D4 2.14911 -0.00018 0.00000 0.00319 0.00327 2.15238 D5 2.96779 -0.00003 0.00000 0.00257 0.00250 2.97029 D6 0.00237 -0.00010 0.00000 0.00305 0.00307 0.00544 D7 -0.52545 -0.00037 0.00000 -0.01981 -0.01985 -0.54530 D8 2.79232 -0.00044 0.00000 -0.01933 -0.01928 2.77304 D9 0.24046 -0.00045 0.00000 -0.01857 -0.01857 0.22189 D10 -2.08488 -0.00003 0.00000 -0.00531 -0.00518 -2.09006 D11 1.74393 0.00040 0.00000 0.01033 0.01042 1.75435 D12 1.37542 0.00049 0.00000 0.01498 0.01464 1.39006 D13 -1.71667 0.00038 0.00000 -0.01683 -0.01674 -1.73341 D14 -2.08518 0.00047 0.00000 -0.01218 -0.01252 -2.09770 D15 0.20913 -0.00023 0.00000 -0.01388 -0.01352 0.19561 D16 -0.15938 -0.00014 0.00000 -0.00923 -0.00930 -0.16868 D17 -2.79404 0.00025 0.00000 0.02721 0.02729 -2.76675 D18 0.50867 0.00065 0.00000 0.03719 0.03728 0.54596 D19 0.00807 0.00014 0.00000 -0.00286 -0.00288 0.00519 D20 -2.97240 0.00054 0.00000 0.00711 0.00711 -2.96529 D21 1.54550 -0.00026 0.00000 -0.01662 -0.01654 1.52896 D22 -1.43497 0.00014 0.00000 -0.00665 -0.00655 -1.44152 D23 -0.43570 0.00010 0.00000 0.01651 0.01684 -0.41886 D24 -2.40403 0.00059 0.00000 0.02681 0.02669 -2.37733 D25 1.78963 0.00045 0.00000 0.02693 0.02684 1.81647 D26 1.88515 -0.00003 0.00000 0.00938 0.00945 1.89460 D27 -0.47325 0.00017 0.00000 0.02188 0.02209 -0.45116 D28 0.01761 -0.00041 0.00000 -0.00761 -0.00751 0.01010 D29 2.98564 -0.00031 0.00000 -0.00766 -0.00764 2.97800 D30 -2.96538 -0.00002 0.00000 0.00207 0.00218 -2.96321 D31 0.00265 0.00008 0.00000 0.00201 0.00204 0.00469 D32 0.09980 -0.00055 0.00000 -0.01444 -0.01464 0.08516 D33 -1.14691 -0.00020 0.00000 -0.02728 -0.02724 -1.17416 D34 2.34522 -0.00016 0.00000 0.00094 0.00093 2.34615 D35 -2.24129 0.00004 0.00000 -0.01031 -0.01042 -2.25171 D36 2.79518 0.00039 0.00000 -0.02315 -0.02302 2.77216 D37 0.00413 0.00043 0.00000 0.00507 0.00515 0.00928 D38 1.32740 -0.00020 0.00000 0.02003 0.01999 1.34739 D39 0.08069 0.00015 0.00000 0.00718 0.00738 0.08808 D40 -2.71036 0.00018 0.00000 0.03540 0.03556 -2.67480 D41 0.23134 -0.00022 0.00000 -0.01555 -0.01541 0.21593 D42 -1.96347 -0.00005 0.00000 -0.00650 -0.00634 -1.96982 D43 1.51306 -0.00019 0.00000 0.01814 0.01805 1.53111 Item Value Threshold Converged? Maximum Force 0.005530 0.000450 NO RMS Force 0.001190 0.000300 NO Maximum Displacement 0.104758 0.001800 NO RMS Displacement 0.023416 0.001200 NO Predicted change in Energy=-2.675822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.185358 0.370790 -0.339284 2 1 0 -4.252809 0.332612 -0.516898 3 1 0 -2.856364 1.315669 0.078053 4 6 0 -0.331541 0.419968 -0.274919 5 1 0 -0.695497 1.351995 0.135362 6 1 0 0.742173 0.410125 -0.418089 7 6 0 -1.035420 -0.763899 -0.224014 8 1 0 -0.505031 -1.711638 -0.323793 9 6 0 -2.447083 -0.790058 -0.249863 10 1 0 -2.939740 -1.756114 -0.363757 11 6 0 -2.426198 1.211818 -2.101497 12 1 0 -2.849979 0.448511 -2.742294 13 1 0 -3.088945 2.047407 -1.921839 14 6 0 -1.056485 1.353418 -1.998960 15 1 0 -0.630128 2.287594 -1.656304 16 1 0 -0.375428 0.723525 -2.551947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082800 0.000000 3 H 1.084068 1.808433 0.000000 4 C 2.854966 3.929698 2.702147 0.000000 5 H 2.717988 3.757533 2.161932 1.081420 0.000000 6 H 3.928518 4.996560 3.743746 1.083262 1.805635 7 C 2.433730 3.411702 2.780591 1.378251 2.172949 8 H 3.394245 4.273416 3.854197 2.139212 3.103699 9 C 1.378628 2.142974 2.170052 2.437275 2.793715 10 H 2.141179 2.471917 3.104513 3.397929 3.866017 11 C 2.095005 2.573027 2.224021 2.889810 2.831698 12 H 2.427545 2.633202 2.950655 3.525802 3.706613 13 H 2.307557 2.503789 2.142219 3.600580 3.231759 14 C 2.872660 3.668111 2.748631 2.090260 2.164634 15 H 3.455123 4.271302 2.984754 2.342094 2.022297 16 H 3.593884 4.396398 3.663683 2.297591 2.778317 6 7 8 9 10 6 H 0.000000 7 C 2.139119 0.000000 8 H 2.462983 1.090631 0.000000 9 C 3.411758 1.412143 2.150893 0.000000 10 H 4.272238 2.151849 2.435443 1.090388 0.000000 11 C 3.676295 3.059847 3.923991 2.726993 3.477368 12 H 4.278663 3.332311 4.001771 2.812221 3.244359 13 H 4.429381 3.873373 4.833299 3.355398 4.112986 14 C 2.573737 2.762952 3.536219 3.096383 3.986191 15 H 2.634630 3.395192 4.217237 3.840748 4.832862 16 H 2.429115 2.840297 3.303253 3.447067 4.184791 11 12 13 14 15 11 C 0.000000 12 H 1.082981 0.000000 13 H 1.081536 1.812931 0.000000 14 C 1.380825 2.141967 2.149061 0.000000 15 H 2.140410 3.080476 2.484749 1.082533 0.000000 16 H 2.155688 2.497051 3.084295 1.079999 1.820264 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380610 1.410360 0.501015 2 1 0 -0.311177 2.485468 0.392489 3 1 0 0.062852 1.045379 1.420436 4 6 0 -0.336340 -1.443763 0.447596 5 1 0 0.090053 -1.116106 1.385838 6 1 0 -0.231044 -2.509249 0.282947 7 6 0 -1.274106 -0.722031 -0.258996 8 1 0 -1.913501 -1.230171 -0.981799 9 6 0 -1.301322 0.689537 -0.229271 10 1 0 -1.962993 1.204144 -0.926635 11 6 0 1.424377 0.719663 -0.307692 12 1 0 1.262943 1.186536 -1.271444 13 1 0 1.924472 1.358257 0.407726 14 6 0 1.487458 -0.655656 -0.201892 15 1 0 1.973623 -1.114190 0.649736 16 1 0 1.388021 -1.298726 -1.063851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4267374 3.8709229 2.4167587 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0834519595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 -0.000121 0.003644 -0.020000 Ang= -2.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.115630240336 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000755483 0.001010859 -0.001787818 2 1 0.000074175 -0.000058793 -0.000039462 3 1 -0.000253288 -0.001345578 0.005839599 4 6 0.000343096 -0.000143559 0.001162340 5 1 -0.000597425 -0.000941305 0.008313240 6 1 0.000058693 0.000209758 0.000077740 7 6 -0.001724868 0.000191163 -0.000223635 8 1 -0.000058728 -0.000021580 -0.000005866 9 6 0.002014823 0.000556097 -0.000479424 10 1 0.000036176 0.000028741 0.000044743 11 6 -0.000919675 -0.000467293 -0.004866698 12 1 -0.000547205 -0.001314665 0.001200543 13 1 -0.000269183 0.001805263 -0.001179343 14 6 0.000623783 -0.001150791 -0.002174691 15 1 0.000726335 0.001974545 -0.002593639 16 1 -0.000262191 -0.000332861 -0.003287630 ------------------------------------------------------------------- Cartesian Forces: Max 0.008313240 RMS 0.001946491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003467690 RMS 0.000890753 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06040 0.00504 0.00812 0.01077 0.01238 Eigenvalues --- 0.01251 0.01650 0.01748 0.01847 0.02091 Eigenvalues --- 0.02297 0.02369 0.02779 0.03287 0.03733 Eigenvalues --- 0.04004 0.04946 0.05803 0.06424 0.06923 Eigenvalues --- 0.07433 0.08697 0.09460 0.11002 0.11530 Eigenvalues --- 0.11789 0.13527 0.17474 0.20623 0.21604 Eigenvalues --- 0.24609 0.25263 0.26218 0.26494 0.26979 Eigenvalues --- 0.27411 0.28053 0.28900 0.36301 0.69560 Eigenvalues --- 0.71007 0.78641 Eigenvectors required to have negative eigenvalues: D40 D35 A4 D7 D36 1 -0.28216 0.24784 0.24573 0.23263 0.23018 D34 A20 A12 D18 A8 1 -0.21603 -0.21332 0.19795 -0.19099 -0.18564 RFO step: Lambda0=1.312709361D-06 Lambda=-4.17354688D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.03106075 RMS(Int)= 0.00082623 Iteration 2 RMS(Cart)= 0.00106025 RMS(Int)= 0.00032397 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00032397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04620 -0.00006 0.00000 -0.00098 -0.00098 2.04521 R2 2.04859 -0.00046 0.00000 -0.00103 -0.00129 2.04730 R3 2.60523 -0.00020 0.00000 -0.00114 -0.00160 2.60362 R4 4.20279 0.00187 0.00000 0.11414 0.11456 4.31735 R5 4.04821 0.00212 0.00000 0.10086 0.10061 4.14882 R6 2.04359 0.00073 0.00000 0.00430 0.00481 2.04839 R7 2.04707 0.00005 0.00000 -0.00009 -0.00009 2.04698 R8 2.60452 -0.00074 0.00000 -0.00013 0.00002 2.60454 R9 4.34182 0.00226 0.00000 0.07541 0.07538 4.41720 R10 4.09057 0.00347 0.00000 0.12711 0.12670 4.21726 R11 3.82159 0.00334 0.00000 0.15260 0.15304 3.97463 R12 2.06099 -0.00001 0.00000 -0.00151 -0.00151 2.05948 R13 2.66856 -0.00217 0.00000 -0.00761 -0.00792 2.66065 R14 2.06053 -0.00005 0.00000 -0.00043 -0.00043 2.06010 R15 2.04654 0.00043 0.00000 -0.00294 -0.00294 2.04360 R16 2.04381 0.00112 0.00000 0.00671 0.00673 2.05053 R17 2.60938 0.00136 0.00000 0.00309 0.00336 2.61274 R18 2.04569 0.00105 0.00000 0.00104 0.00094 2.04663 R19 2.04090 0.00026 0.00000 0.00198 0.00191 2.04282 A1 1.97475 0.00019 0.00000 0.00846 0.00864 1.98339 A2 2.10467 -0.00005 0.00000 0.00338 0.00373 2.10840 A3 2.14889 -0.00025 0.00000 -0.01754 -0.01825 2.13064 A4 1.20330 -0.00219 0.00000 -0.03042 -0.03014 1.17316 A5 1.47603 -0.00143 0.00000 -0.03256 -0.03237 1.44366 A6 1.97312 -0.00017 0.00000 0.00057 0.00032 1.97344 A7 2.15845 0.00016 0.00000 -0.01074 -0.01036 2.14809 A8 1.82937 0.00112 0.00000 0.05880 0.05878 1.88814 A9 2.09819 0.00010 0.00000 0.00301 0.00264 2.10083 A10 1.45972 0.00011 0.00000 -0.00389 -0.00393 1.45578 A11 1.71160 -0.00141 0.00000 -0.03127 -0.03117 1.68043 A12 1.24782 -0.00109 0.00000 -0.04922 -0.04932 1.19851 A13 1.62255 -0.00144 0.00000 -0.07682 -0.07614 1.54640 A14 2.08827 0.00019 0.00000 0.00751 0.00769 2.09596 A15 2.12441 -0.00038 0.00000 -0.01822 -0.01855 2.10586 A16 2.05825 0.00016 0.00000 0.01032 0.01044 2.06869 A17 2.11873 0.00041 0.00000 -0.01174 -0.01273 2.10599 A18 2.09127 -0.00012 0.00000 0.00483 0.00532 2.09658 A19 2.06007 -0.00024 0.00000 0.00667 0.00714 2.06721 A20 2.13778 -0.00090 0.00000 -0.02860 -0.02793 2.10985 A21 1.68535 -0.00045 0.00000 -0.02690 -0.02691 1.65844 A22 1.98563 0.00081 0.00000 0.00598 0.00559 1.99122 A23 2.09946 0.00097 0.00000 0.03260 0.03196 2.13142 A24 2.11331 -0.00150 0.00000 -0.01749 -0.01773 2.09558 A25 1.81170 -0.00075 0.00000 -0.02076 -0.02076 1.79093 A26 1.98156 0.00065 0.00000 0.03319 0.03290 2.01446 A27 2.09749 0.00004 0.00000 -0.00330 -0.00357 2.09392 A28 2.12669 0.00027 0.00000 0.00218 0.00246 2.12915 A29 2.00095 -0.00033 0.00000 -0.01134 -0.01192 1.98903 A30 1.13918 -0.00051 0.00000 -0.02646 -0.02691 1.11227 D1 -1.76962 0.00027 0.00000 0.00382 0.00334 -1.76628 D2 -1.33828 0.00001 0.00000 -0.00605 -0.00604 -1.34432 D3 1.72104 0.00063 0.00000 0.02006 0.01952 1.74056 D4 2.15238 0.00037 0.00000 0.01018 0.01014 2.16252 D5 2.97029 0.00028 0.00000 0.00915 0.00884 2.97913 D6 0.00544 -0.00006 0.00000 0.01001 0.00996 0.01540 D7 -0.54530 -0.00006 0.00000 -0.00773 -0.00798 -0.55328 D8 2.77304 -0.00040 0.00000 -0.00686 -0.00687 2.76617 D9 0.22189 0.00017 0.00000 -0.00650 -0.00590 0.21599 D10 -2.09006 -0.00008 0.00000 -0.00485 -0.00505 -2.09510 D11 1.75435 0.00034 0.00000 0.00229 0.00266 1.75700 D12 1.39006 0.00018 0.00000 -0.00398 -0.00384 1.38622 D13 -1.73341 0.00065 0.00000 -0.01920 -0.01879 -1.75221 D14 -2.09770 0.00048 0.00000 -0.02547 -0.02528 -2.12299 D15 0.19561 -0.00021 0.00000 -0.01835 -0.01801 0.17760 D16 -0.16868 -0.00038 0.00000 -0.02461 -0.02450 -0.19318 D17 -2.76675 -0.00014 0.00000 0.01541 0.01553 -2.75122 D18 0.54596 0.00008 0.00000 0.01704 0.01737 0.56332 D19 0.00519 0.00014 0.00000 -0.00826 -0.00811 -0.00292 D20 -2.96529 0.00036 0.00000 -0.00663 -0.00627 -2.97157 D21 1.52896 -0.00053 0.00000 -0.03046 -0.03045 1.49850 D22 -1.44152 -0.00031 0.00000 -0.02883 -0.02862 -1.47014 D23 -0.41886 0.00021 0.00000 0.02973 0.03028 -0.38858 D24 -2.37733 0.00037 0.00000 0.03080 0.03113 -2.34620 D25 1.81647 0.00019 0.00000 0.02666 0.02694 1.84341 D26 1.89460 0.00056 0.00000 0.04827 0.04852 1.94312 D27 -0.45116 0.00033 0.00000 0.03745 0.03763 -0.41353 D28 0.01010 -0.00063 0.00000 0.00024 0.00031 0.01041 D29 2.97800 -0.00029 0.00000 -0.00075 -0.00092 2.97707 D30 -2.96321 -0.00042 0.00000 0.00204 0.00231 -2.96089 D31 0.00469 -0.00008 0.00000 0.00105 0.00109 0.00578 D32 0.08516 -0.00043 0.00000 -0.02774 -0.02751 0.05764 D33 -1.17416 -0.00014 0.00000 -0.04051 -0.04038 -1.21454 D34 2.34615 -0.00002 0.00000 0.00096 0.00099 2.34714 D35 -2.25171 0.00052 0.00000 0.01254 0.01294 -2.23877 D36 2.77216 0.00081 0.00000 -0.00023 0.00007 2.77223 D37 0.00928 0.00093 0.00000 0.04124 0.04144 0.05072 D38 1.34739 -0.00043 0.00000 -0.04284 -0.04263 1.30476 D39 0.08808 -0.00014 0.00000 -0.05561 -0.05550 0.03258 D40 -2.67480 -0.00002 0.00000 -0.01413 -0.01413 -2.68894 D41 0.21593 -0.00022 0.00000 -0.02124 -0.02113 0.19481 D42 -1.96982 -0.00003 0.00000 -0.02711 -0.02728 -1.99709 D43 1.53111 0.00001 0.00000 0.01080 0.01035 1.54146 Item Value Threshold Converged? Maximum Force 0.003468 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.108990 0.001800 NO RMS Displacement 0.031512 0.001200 NO Predicted change in Energy=-1.908224D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167217 0.375053 -0.329856 2 1 0 -4.234979 0.354338 -0.505312 3 1 0 -2.818794 1.296667 0.120646 4 6 0 -0.355523 0.436130 -0.252213 5 1 0 -0.744437 1.344686 0.193037 6 1 0 0.719309 0.455070 -0.385377 7 6 0 -1.033577 -0.763557 -0.227685 8 1 0 -0.490086 -1.700858 -0.345217 9 6 0 -2.440830 -0.793625 -0.260385 10 1 0 -2.936598 -1.754913 -0.396720 11 6 0 -2.427172 1.208005 -2.128434 12 1 0 -2.890674 0.448511 -2.743100 13 1 0 -3.065084 2.061303 -1.922568 14 6 0 -1.054185 1.326646 -2.016969 15 1 0 -0.616436 2.263370 -1.694669 16 1 0 -0.377550 0.694897 -2.575222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082280 0.000000 3 H 1.083385 1.812564 0.000000 4 C 2.813429 3.888564 2.635764 0.000000 5 H 2.661479 3.694911 2.076175 1.083963 0.000000 6 H 3.887747 4.956764 3.671855 1.083215 1.807908 7 C 2.420597 3.402314 2.748246 1.378263 2.169170 8 H 3.387724 4.274773 3.824274 2.143240 3.103184 9 C 1.377778 2.144010 2.158093 2.420924 2.766896 10 H 2.143458 2.479219 3.097368 3.388732 3.841992 11 C 2.115741 2.575158 2.284642 2.899608 2.870454 12 H 2.430148 2.612225 2.987570 3.554105 3.745712 13 H 2.321767 2.508186 2.195461 3.573933 3.220982 14 C 2.866494 3.653484 2.772028 2.096548 2.231680 15 H 3.454698 4.260613 3.013347 2.342554 2.103282 16 H 3.595304 4.390930 3.686394 2.337481 2.867070 6 7 8 9 10 6 H 0.000000 7 C 2.140685 0.000000 8 H 2.472302 1.089830 0.000000 9 C 3.400198 1.407954 2.153061 0.000000 10 H 4.271980 2.152405 2.447651 1.090160 0.000000 11 C 3.674983 3.072785 3.923474 2.737940 3.469471 12 H 4.311714 3.353390 4.016522 2.812318 3.219112 13 H 4.389143 3.870334 4.824159 3.362017 4.111961 14 C 2.562619 2.751529 3.504104 3.082843 3.957865 15 H 2.601616 3.389445 4.189521 3.838072 4.818135 16 H 2.460902 2.840490 3.274939 3.439664 4.158866 11 12 13 14 15 11 C 0.000000 12 H 1.081424 0.000000 13 H 1.085095 1.817908 0.000000 14 C 1.382604 2.161268 2.142977 0.000000 15 H 2.140260 3.092746 2.467518 1.083029 0.000000 16 H 2.159594 2.530747 3.084779 1.081012 1.814538 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346574 1.401123 0.514999 2 1 0 -0.229763 2.473412 0.426224 3 1 0 0.032354 0.998508 1.446685 4 6 0 -0.392251 -1.411535 0.467576 5 1 0 -0.009250 -1.077136 1.424897 6 1 0 -0.304081 -2.481771 0.325530 7 6 0 -1.290978 -0.681144 -0.279704 8 1 0 -1.916668 -1.178195 -1.020772 9 6 0 -1.271864 0.726388 -0.251058 10 1 0 -1.888338 1.268727 -0.968188 11 6 0 1.465131 0.677275 -0.303614 12 1 0 1.318104 1.192305 -1.243085 13 1 0 1.970618 1.269808 0.451911 14 6 0 1.459657 -0.702337 -0.212855 15 1 0 1.934310 -1.191076 0.629042 16 1 0 1.353983 -1.333201 -1.084308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4526492 3.8394654 2.4367283 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1021512483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 -0.001396 0.004813 0.016141 Ang= -1.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114114034224 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002248385 -0.000118715 -0.000880448 2 1 0.000068155 0.000177553 0.000046017 3 1 -0.000584738 0.000274853 0.003035149 4 6 0.002917145 0.000571639 0.000557350 5 1 -0.000485566 -0.001153912 0.004573536 6 1 0.000053862 0.000222447 0.000163498 7 6 0.002085521 0.000373681 -0.000178055 8 1 -0.000025804 -0.000020957 -0.000050693 9 6 -0.002420148 -0.001116643 -0.001062445 10 1 -0.000004935 0.000028282 0.000028683 11 6 0.001582186 0.001692572 0.002086579 12 1 0.001270260 -0.000824306 0.000635541 13 1 -0.000223298 0.000089975 -0.002032208 14 6 -0.001567928 -0.000398023 -0.003853146 15 1 0.000529303 0.001444636 -0.001723349 16 1 -0.000945631 -0.001243083 -0.001346009 ------------------------------------------------------------------- Cartesian Forces: Max 0.004573536 RMS 0.001469414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003627117 RMS 0.000850405 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06053 0.00316 0.00811 0.01082 0.01146 Eigenvalues --- 0.01287 0.01641 0.01744 0.02044 0.02249 Eigenvalues --- 0.02311 0.02461 0.02758 0.03293 0.03743 Eigenvalues --- 0.03961 0.04986 0.05780 0.06351 0.07133 Eigenvalues --- 0.07411 0.08638 0.09601 0.11022 0.11523 Eigenvalues --- 0.11774 0.13487 0.17199 0.20561 0.21602 Eigenvalues --- 0.24599 0.25263 0.26265 0.26465 0.26979 Eigenvalues --- 0.27409 0.28050 0.28880 0.36490 0.69516 Eigenvalues --- 0.71054 0.78615 Eigenvectors required to have negative eigenvalues: D40 D35 A4 D36 D7 1 -0.28365 0.24993 0.24077 0.23039 0.22948 A20 D34 A12 D18 R9 1 -0.21533 -0.21408 0.18731 -0.18692 0.18290 RFO step: Lambda0=3.816480736D-05 Lambda=-3.16407185D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.02848774 RMS(Int)= 0.00076485 Iteration 2 RMS(Cart)= 0.00073153 RMS(Int)= 0.00030810 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00030810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04521 -0.00008 0.00000 -0.00086 -0.00086 2.04435 R2 2.04730 0.00132 0.00000 0.01007 0.00997 2.05727 R3 2.60362 0.00099 0.00000 0.00442 0.00430 2.60793 R4 4.31735 0.00099 0.00000 0.06314 0.06425 4.38159 R5 4.14882 0.00058 0.00000 0.11521 0.11425 4.26307 R6 2.04839 0.00041 0.00000 -0.00221 -0.00200 2.04639 R7 2.04698 0.00004 0.00000 -0.00007 -0.00007 2.04691 R8 2.60454 0.00098 0.00000 0.00437 0.00437 2.60891 R9 4.41720 0.00091 0.00000 0.05661 0.05664 4.47384 R10 4.21726 0.00176 0.00000 0.11286 0.11276 4.33002 R11 3.97463 0.00222 0.00000 0.18312 0.18306 4.15769 R12 2.05948 0.00001 0.00000 -0.00017 -0.00017 2.05931 R13 2.66065 0.00363 0.00000 0.01126 0.01114 2.67178 R14 2.06010 -0.00003 0.00000 -0.00117 -0.00117 2.05894 R15 2.04360 -0.00033 0.00000 0.00396 0.00396 2.04756 R16 2.05053 0.00018 0.00000 -0.01004 -0.00998 2.04055 R17 2.61274 -0.00129 0.00000 -0.00488 -0.00477 2.60797 R18 2.04663 0.00091 0.00000 -0.00147 -0.00148 2.04515 R19 2.04282 0.00049 0.00000 0.00552 0.00542 2.04824 A1 1.98339 -0.00047 0.00000 -0.01103 -0.01098 1.97241 A2 2.10840 0.00054 0.00000 0.00479 0.00474 2.11314 A3 2.13064 0.00002 0.00000 0.00183 0.00176 2.13240 A4 1.17316 -0.00059 0.00000 -0.02355 -0.02324 1.14992 A5 1.44366 -0.00078 0.00000 -0.02975 -0.02993 1.41373 A6 1.97344 -0.00016 0.00000 -0.00261 -0.00308 1.97036 A7 2.14809 0.00005 0.00000 -0.00977 -0.00959 2.13850 A8 1.88814 0.00063 0.00000 0.06282 0.06288 1.95102 A9 2.10083 0.00026 0.00000 0.00151 0.00127 2.10211 A10 1.45578 0.00051 0.00000 0.00971 0.00958 1.46537 A11 1.68043 -0.00135 0.00000 -0.03876 -0.03858 1.64185 A12 1.19851 -0.00045 0.00000 -0.04731 -0.04768 1.15083 A13 1.54640 -0.00059 0.00000 -0.07171 -0.07121 1.47520 A14 2.09596 -0.00053 0.00000 -0.00313 -0.00315 2.09281 A15 2.10586 0.00108 0.00000 0.00774 0.00775 2.11361 A16 2.06869 -0.00063 0.00000 -0.00666 -0.00673 2.06196 A17 2.10599 0.00015 0.00000 0.00293 0.00283 2.10883 A18 2.09658 -0.00004 0.00000 0.00014 0.00016 2.09674 A19 2.06721 -0.00018 0.00000 -0.00385 -0.00379 2.06342 A20 2.10985 -0.00118 0.00000 -0.01216 -0.01189 2.09796 A21 1.65844 0.00264 0.00000 0.04147 0.04135 1.69978 A22 1.99122 0.00025 0.00000 -0.01161 -0.01199 1.97923 A23 2.13142 -0.00196 0.00000 -0.03928 -0.03938 2.09203 A24 2.09558 0.00145 0.00000 0.03455 0.03398 2.12955 A25 1.79093 -0.00010 0.00000 -0.02486 -0.02453 1.76640 A26 2.01446 0.00008 0.00000 0.02860 0.02766 2.04212 A27 2.09392 0.00043 0.00000 0.01576 0.01563 2.10955 A28 2.12915 -0.00041 0.00000 -0.02842 -0.02817 2.10098 A29 1.98903 -0.00001 0.00000 0.00255 0.00202 1.99105 A30 1.11227 -0.00006 0.00000 -0.02339 -0.02372 1.08855 D1 -1.76628 -0.00087 0.00000 -0.01826 -0.01840 -1.78468 D2 -1.34432 -0.00073 0.00000 -0.02586 -0.02546 -1.36978 D3 1.74056 -0.00121 0.00000 -0.00636 -0.00656 1.73400 D4 2.16252 -0.00107 0.00000 -0.01396 -0.01362 2.14890 D5 2.97913 -0.00096 0.00000 -0.00905 -0.00893 2.97020 D6 0.01540 -0.00054 0.00000 -0.00347 -0.00334 0.01206 D7 -0.55328 -0.00080 0.00000 -0.02504 -0.02494 -0.57822 D8 2.76617 -0.00038 0.00000 -0.01946 -0.01935 2.74682 D9 0.21599 -0.00096 0.00000 -0.00721 -0.00732 0.20867 D10 -2.09510 0.00010 0.00000 0.01667 0.01680 -2.07831 D11 1.75700 0.00059 0.00000 0.01303 0.01311 1.77012 D12 1.38622 0.00041 0.00000 0.00869 0.00881 1.39503 D13 -1.75221 0.00106 0.00000 -0.01802 -0.01787 -1.77008 D14 -2.12299 0.00088 0.00000 -0.02236 -0.02218 -2.14517 D15 0.17760 -0.00020 0.00000 -0.02408 -0.02406 0.15355 D16 -0.19318 -0.00038 0.00000 -0.02842 -0.02836 -0.22154 D17 -2.75122 -0.00017 0.00000 0.02770 0.02789 -2.72333 D18 0.56332 0.00045 0.00000 0.04223 0.04242 0.60575 D19 -0.00292 0.00024 0.00000 -0.00657 -0.00647 -0.00939 D20 -2.97157 0.00086 0.00000 0.00795 0.00807 -2.96350 D21 1.49850 0.00006 0.00000 -0.01766 -0.01773 1.48078 D22 -1.47014 0.00068 0.00000 -0.00313 -0.00319 -1.47333 D23 -0.38858 0.00045 0.00000 0.04790 0.04885 -0.33974 D24 -2.34620 0.00046 0.00000 0.04710 0.04698 -2.29923 D25 1.84341 0.00007 0.00000 0.04228 0.04239 1.88581 D26 1.94312 0.00000 0.00000 0.01920 0.01925 1.96237 D27 -0.41353 0.00059 0.00000 0.05752 0.05791 -0.35562 D28 0.01041 -0.00033 0.00000 -0.00719 -0.00706 0.00334 D29 2.97707 -0.00073 0.00000 -0.01229 -0.01217 2.96491 D30 -2.96089 0.00027 0.00000 0.00680 0.00691 -2.95398 D31 0.00578 -0.00013 0.00000 0.00170 0.00180 0.00758 D32 0.05764 -0.00019 0.00000 -0.01102 -0.01168 0.04597 D33 -1.21454 -0.00048 0.00000 -0.04670 -0.04713 -1.26167 D34 2.34714 -0.00053 0.00000 -0.01903 -0.01924 2.32790 D35 -2.23877 0.00031 0.00000 -0.00603 -0.00616 -2.24494 D36 2.77223 0.00003 0.00000 -0.04171 -0.04162 2.73062 D37 0.05072 -0.00003 0.00000 -0.01404 -0.01372 0.03699 D38 1.30476 0.00101 0.00000 0.04459 0.04487 1.34963 D39 0.03258 0.00072 0.00000 0.00890 0.00942 0.04200 D40 -2.68894 0.00067 0.00000 0.03658 0.03731 -2.65162 D41 0.19481 -0.00029 0.00000 -0.02997 -0.02992 0.16489 D42 -1.99709 0.00020 0.00000 0.00659 0.00692 -1.99017 D43 1.54146 0.00005 0.00000 0.02923 0.02937 1.57083 Item Value Threshold Converged? Maximum Force 0.003627 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.102521 0.001800 NO RMS Displacement 0.028682 0.001200 NO Predicted change in Energy=-1.409080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.186028 0.371941 -0.319020 2 1 0 -4.251517 0.347788 -0.504751 3 1 0 -2.859707 1.289023 0.168485 4 6 0 -0.354028 0.452378 -0.242189 5 1 0 -0.734899 1.340470 0.246597 6 1 0 0.720120 0.475033 -0.379906 7 6 0 -1.032629 -0.749857 -0.231210 8 1 0 -0.487237 -1.682953 -0.370551 9 6 0 -2.445400 -0.791403 -0.267525 10 1 0 -2.928673 -1.754961 -0.425968 11 6 0 -2.417693 1.216546 -2.106479 12 1 0 -2.865493 0.447473 -2.724554 13 1 0 -3.065552 2.064231 -1.940035 14 6 0 -1.043860 1.318301 -2.023719 15 1 0 -0.571827 2.252607 -1.748920 16 1 0 -0.409408 0.655109 -2.600297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081825 0.000000 3 H 1.088662 1.810056 0.000000 4 C 2.834183 3.907722 2.673397 0.000000 5 H 2.695552 3.730488 2.126865 1.082904 0.000000 6 H 3.907982 4.974831 3.711936 1.083178 1.805150 7 C 2.429664 3.411874 2.766767 1.380575 2.164812 8 H 3.392450 4.279219 3.840809 2.143329 3.095690 9 C 1.380055 2.148509 2.165624 2.433406 2.781190 10 H 2.145084 2.485493 3.102252 3.396309 3.853139 11 C 2.121015 2.585185 2.318640 2.884137 2.895534 12 H 2.427971 2.618878 3.012957 3.531235 3.763590 13 H 2.346497 2.532337 2.255920 3.582334 3.276756 14 C 2.896632 3.679432 2.846737 2.097508 2.291350 15 H 3.523573 4.326247 3.136771 2.357648 2.200153 16 H 3.604723 4.387204 3.751262 2.367455 2.946264 6 7 8 9 10 6 H 0.000000 7 C 2.143501 0.000000 8 H 2.472793 1.089741 0.000000 9 C 3.411305 1.413848 2.154037 0.000000 10 H 4.276528 2.154797 2.443126 1.089542 0.000000 11 C 3.657426 3.049881 3.891941 2.722936 3.451822 12 H 4.284245 3.318095 3.966882 2.783574 3.184055 13 H 4.392137 3.869360 4.811692 3.366975 4.110641 14 C 2.554378 2.736876 3.471357 3.082106 3.943383 15 H 2.589034 3.395670 4.170815 3.869212 4.833791 16 H 2.497678 2.823988 3.231774 3.417526 4.108874 11 12 13 14 15 11 C 0.000000 12 H 1.083520 0.000000 13 H 1.079813 1.808148 0.000000 14 C 1.380079 2.137255 2.156537 0.000000 15 H 2.146740 3.077544 2.508122 1.082247 0.000000 16 H 2.142960 2.467977 3.078420 1.083880 1.817477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492160 1.380916 0.511729 2 1 0 -0.472811 2.457789 0.410155 3 1 0 -0.111067 1.037105 1.471805 4 6 0 -0.253704 -1.443083 0.484194 5 1 0 0.047603 -1.083803 1.460316 6 1 0 -0.057853 -2.499279 0.345025 7 6 0 -1.206992 -0.801648 -0.281175 8 1 0 -1.761216 -1.357645 -1.036979 9 6 0 -1.328342 0.606910 -0.266902 10 1 0 -1.975972 1.075840 -1.007025 11 6 0 1.387596 0.801439 -0.281637 12 1 0 1.193343 1.282104 -1.233079 13 1 0 1.852140 1.454631 0.441920 14 6 0 1.519437 -0.570911 -0.219246 15 1 0 2.066917 -1.040011 0.587891 16 1 0 1.463902 -1.168473 -1.121815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4010207 3.8541853 2.4371630 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9350766607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998874 0.001882 0.002592 -0.047344 Ang= 5.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113255844890 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001697520 0.001667434 -0.000656557 2 1 0.000204922 -0.000284027 -0.000366238 3 1 -0.000203431 -0.002018734 0.000208618 4 6 0.000636492 0.000003984 -0.000617984 5 1 -0.001235510 0.000001615 0.001893070 6 1 0.000010306 -0.000037197 0.000024468 7 6 -0.003655572 0.000251653 -0.000977082 8 1 -0.000078106 -0.000042842 0.000074760 9 6 0.003428630 0.001557397 -0.000362721 10 1 -0.000013899 0.000029297 0.000051574 11 6 -0.003332815 -0.001523229 -0.001439377 12 1 -0.000850842 -0.001181481 0.001255400 13 1 0.000252878 0.001712390 0.000749746 14 6 0.002751104 -0.000420713 -0.000084850 15 1 0.000178319 0.000821845 -0.000405867 16 1 0.000210005 -0.000537392 0.000653040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003655572 RMS 0.001268680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004042649 RMS 0.000886306 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06132 0.00349 0.00813 0.01138 0.01165 Eigenvalues --- 0.01300 0.01641 0.01753 0.02041 0.02246 Eigenvalues --- 0.02305 0.02537 0.02738 0.03323 0.03767 Eigenvalues --- 0.03969 0.05046 0.05733 0.06280 0.07255 Eigenvalues --- 0.07447 0.08598 0.09833 0.11046 0.11474 Eigenvalues --- 0.11753 0.13413 0.16909 0.20556 0.21614 Eigenvalues --- 0.24579 0.25253 0.26303 0.26533 0.27028 Eigenvalues --- 0.27400 0.28042 0.28944 0.36680 0.69470 Eigenvalues --- 0.71273 0.78605 Eigenvectors required to have negative eigenvalues: D40 D35 A4 D36 D7 1 0.28768 -0.24587 -0.24419 -0.24009 -0.23388 A20 D34 A12 A8 D18 1 0.21063 0.20263 -0.20140 0.19863 0.19773 RFO step: Lambda0=6.972081093D-05 Lambda=-8.66421464D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03915924 RMS(Int)= 0.00121585 Iteration 2 RMS(Cart)= 0.00157103 RMS(Int)= 0.00045402 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00045402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04435 -0.00013 0.00000 -0.00122 -0.00122 2.04313 R2 2.05727 -0.00167 0.00000 -0.00550 -0.00598 2.05129 R3 2.60793 -0.00103 0.00000 -0.00590 -0.00639 2.60153 R4 4.38159 -0.00132 0.00000 0.07384 0.07404 4.45563 R5 4.26307 0.00007 0.00000 0.10109 0.10122 4.36429 R6 2.04639 0.00048 0.00000 0.01076 0.01123 2.05762 R7 2.04691 0.00001 0.00000 -0.00046 -0.00046 2.04645 R8 2.60891 -0.00100 0.00000 0.00008 0.00042 2.60933 R9 4.47384 -0.00092 0.00000 0.02746 0.02748 4.50132 R10 4.33002 0.00030 0.00000 0.10060 0.09982 4.42985 R11 4.15769 0.00089 0.00000 0.16670 0.16707 4.32476 R12 2.05931 -0.00001 0.00000 -0.00120 -0.00120 2.05811 R13 2.67178 -0.00404 0.00000 -0.01186 -0.01202 2.65976 R14 2.05894 -0.00003 0.00000 0.00055 0.00055 2.05949 R15 2.04756 0.00047 0.00000 -0.00064 -0.00064 2.04692 R16 2.04055 0.00129 0.00000 0.00546 0.00554 2.04609 R17 2.60797 0.00292 0.00000 0.00419 0.00434 2.61231 R18 2.04515 0.00078 0.00000 0.00172 0.00193 2.04708 R19 2.04824 0.00002 0.00000 0.00671 0.00680 2.05504 A1 1.97241 0.00056 0.00000 0.01689 0.01720 1.98961 A2 2.11314 -0.00038 0.00000 0.00471 0.00532 2.11846 A3 2.13240 -0.00031 0.00000 -0.02223 -0.02314 2.10926 A4 1.14992 -0.00256 0.00000 -0.01613 -0.01563 1.13429 A5 1.41373 -0.00129 0.00000 -0.01111 -0.01093 1.40280 A6 1.97036 0.00001 0.00000 -0.00225 -0.00277 1.96759 A7 2.13850 0.00013 0.00000 -0.00700 -0.00628 2.13222 A8 1.95102 0.00092 0.00000 0.05418 0.05375 2.00477 A9 2.10211 0.00008 0.00000 0.00387 0.00364 2.10575 A10 1.46537 0.00002 0.00000 0.01294 0.01317 1.47854 A11 1.64185 -0.00138 0.00000 -0.04794 -0.04797 1.59388 A12 1.15083 -0.00090 0.00000 -0.03759 -0.03806 1.11276 A13 1.47520 -0.00089 0.00000 -0.07110 -0.07107 1.40413 A14 2.09281 0.00028 0.00000 0.00744 0.00761 2.10042 A15 2.11361 -0.00059 0.00000 -0.01802 -0.01829 2.09532 A16 2.06196 0.00029 0.00000 0.01122 0.01126 2.07321 A17 2.10883 0.00068 0.00000 -0.01212 -0.01324 2.09559 A18 2.09674 -0.00026 0.00000 0.00515 0.00568 2.10242 A19 2.06342 -0.00033 0.00000 0.00730 0.00781 2.07123 A20 2.09796 -0.00104 0.00000 -0.04439 -0.04346 2.05450 A21 1.69978 -0.00073 0.00000 -0.01129 -0.01197 1.68781 A22 1.97923 0.00113 0.00000 0.00783 0.00774 1.98697 A23 2.09203 0.00148 0.00000 0.02212 0.02155 2.11358 A24 2.12955 -0.00243 0.00000 -0.01527 -0.01508 2.11447 A25 1.76640 -0.00106 0.00000 -0.03846 -0.03876 1.72764 A26 2.04212 0.00039 0.00000 0.01115 0.01056 2.05268 A27 2.10955 -0.00043 0.00000 0.00058 0.00058 2.11013 A28 2.10098 0.00073 0.00000 0.01075 0.01158 2.11256 A29 1.99105 -0.00020 0.00000 -0.01399 -0.01463 1.97641 A30 1.08855 -0.00035 0.00000 -0.00567 -0.00664 1.08191 D1 -1.78468 0.00040 0.00000 0.01356 0.01310 -1.77158 D2 -1.36978 0.00027 0.00000 0.00157 0.00126 -1.36852 D3 1.73400 0.00080 0.00000 0.01348 0.01292 1.74692 D4 2.14890 0.00067 0.00000 0.00149 0.00108 2.14998 D5 2.97020 0.00032 0.00000 0.00238 0.00186 2.97206 D6 0.01206 -0.00021 0.00000 -0.00048 -0.00053 0.01153 D7 -0.57822 0.00008 0.00000 0.00433 0.00389 -0.57433 D8 2.74682 -0.00045 0.00000 0.00148 0.00150 2.74832 D9 0.20867 0.00050 0.00000 -0.00071 0.00021 0.20889 D10 -2.07831 -0.00013 0.00000 0.00972 0.00983 -2.06848 D11 1.77012 0.00039 0.00000 0.00778 0.00776 1.77787 D12 1.39503 0.00013 0.00000 -0.00932 -0.00868 1.38635 D13 -1.77008 0.00099 0.00000 -0.00531 -0.00518 -1.77526 D14 -2.14517 0.00072 0.00000 -0.02241 -0.02161 -2.16679 D15 0.15355 -0.00004 0.00000 -0.03022 -0.03067 0.12288 D16 -0.22154 -0.00030 0.00000 -0.04732 -0.04711 -0.26864 D17 -2.72333 -0.00045 0.00000 0.00218 0.00237 -2.72096 D18 0.60575 -0.00039 0.00000 -0.00305 -0.00248 0.60326 D19 -0.00939 0.00017 0.00000 -0.01346 -0.01320 -0.02259 D20 -2.96350 0.00024 0.00000 -0.01869 -0.01806 -2.98155 D21 1.48078 -0.00061 0.00000 -0.02635 -0.02614 1.45463 D22 -1.47333 -0.00054 0.00000 -0.03158 -0.03100 -1.50433 D23 -0.33974 0.00014 0.00000 0.06685 0.06797 -0.27176 D24 -2.29923 0.00008 0.00000 0.06158 0.06158 -2.23764 D25 1.88581 -0.00011 0.00000 0.05353 0.05378 1.93959 D26 1.96237 0.00058 0.00000 0.06635 0.06665 2.02902 D27 -0.35562 0.00023 0.00000 0.07740 0.07714 -0.27849 D28 0.00334 -0.00082 0.00000 -0.00448 -0.00426 -0.00092 D29 2.96491 -0.00030 0.00000 -0.00185 -0.00208 2.96283 D30 -2.95398 -0.00076 0.00000 -0.00930 -0.00873 -2.96271 D31 0.00758 -0.00024 0.00000 -0.00667 -0.00655 0.00104 D32 0.04597 -0.00047 0.00000 -0.04763 -0.04701 -0.00105 D33 -1.26167 -0.00014 0.00000 -0.07061 -0.07005 -1.33172 D34 2.32790 -0.00036 0.00000 -0.06022 -0.06000 2.26790 D35 -2.24494 0.00056 0.00000 0.00665 0.00719 -2.23775 D36 2.73062 0.00089 0.00000 -0.01633 -0.01585 2.71476 D37 0.03699 0.00067 0.00000 -0.00594 -0.00580 0.03120 D38 1.34963 -0.00024 0.00000 -0.03372 -0.03367 1.31596 D39 0.04200 0.00009 0.00000 -0.05670 -0.05670 -0.01471 D40 -2.65162 -0.00013 0.00000 -0.04631 -0.04665 -2.69828 D41 0.16489 -0.00007 0.00000 -0.03712 -0.03687 0.12801 D42 -1.99017 0.00042 0.00000 -0.00060 -0.00004 -1.99022 D43 1.57083 0.00028 0.00000 0.00610 0.00620 1.57703 Item Value Threshold Converged? Maximum Force 0.004043 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.124312 0.001800 NO RMS Displacement 0.039945 0.001200 NO Predicted change in Energy=-4.523205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.169127 0.365397 -0.310238 2 1 0 -4.233415 0.356157 -0.500372 3 1 0 -2.820548 1.254603 0.205615 4 6 0 -0.383903 0.474071 -0.221709 5 1 0 -0.800076 1.343138 0.285350 6 1 0 0.691497 0.531208 -0.335693 7 6 0 -1.029735 -0.746259 -0.238793 8 1 0 -0.465189 -1.665512 -0.388506 9 6 0 -2.435497 -0.799216 -0.284033 10 1 0 -2.916985 -1.759701 -0.466729 11 6 0 -2.421539 1.229348 -2.118060 12 1 0 -2.918785 0.467779 -2.706316 13 1 0 -3.030247 2.105096 -1.931300 14 6 0 -1.042330 1.288449 -2.045631 15 1 0 -0.536768 2.217838 -1.813005 16 1 0 -0.421186 0.589326 -2.600624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081177 0.000000 3 H 1.085495 1.817090 0.000000 4 C 2.788749 3.861385 2.594046 0.000000 5 H 2.631179 3.657773 2.023982 1.088846 0.000000 6 H 3.864267 4.930772 3.626400 1.082933 1.808235 7 C 2.412029 3.398133 2.721757 1.380796 2.166345 8 H 3.382603 4.277755 3.798390 2.147614 3.101323 9 C 1.376672 2.148069 2.146205 2.415405 2.754720 10 H 2.145719 2.492183 3.089883 3.386189 3.830736 11 C 2.138579 2.581137 2.357819 2.884190 2.901460 12 H 2.411295 2.570389 3.017961 3.549497 3.768984 13 H 2.381949 2.560069 2.309484 3.547686 3.235394 14 C 2.896011 3.666062 2.869027 2.103195 2.344173 15 H 3.552346 4.342126 3.196607 2.365652 2.288563 16 H 3.584298 4.358728 3.751601 2.381996 3.006764 6 7 8 9 10 6 H 0.000000 7 C 2.145682 0.000000 8 H 2.483202 1.089106 0.000000 9 C 3.398645 1.407486 2.154877 0.000000 10 H 4.276281 2.154236 2.454851 1.089835 0.000000 11 C 3.654481 3.061338 3.898574 2.734762 3.450619 12 H 4.319492 3.336326 3.992907 2.776022 3.158705 13 H 4.344475 3.872577 4.814273 3.391496 4.134544 14 C 2.550188 2.721187 3.435847 3.066347 3.911327 15 H 2.556522 3.392202 4.136995 3.878858 4.826873 16 H 2.524154 2.780713 3.159066 3.369286 4.037381 11 12 13 14 15 11 C 0.000000 12 H 1.083183 0.000000 13 H 1.082746 1.814905 0.000000 14 C 1.382374 2.151995 2.152161 0.000000 15 H 2.150008 3.087833 2.498828 1.083269 0.000000 16 H 2.154973 2.502787 3.090752 1.087479 1.812665 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465691 1.375014 0.517794 2 1 0 -0.398729 2.450386 0.428153 3 1 0 -0.141873 0.991238 1.480164 4 6 0 -0.302542 -1.408946 0.509403 5 1 0 -0.026859 -1.029439 1.492032 6 1 0 -0.128331 -2.472925 0.407705 7 6 0 -1.222057 -0.766102 -0.295482 8 1 0 -1.768353 -1.319978 -1.057672 9 6 0 -1.302632 0.639066 -0.290375 10 1 0 -1.910688 1.130730 -1.049503 11 6 0 1.429130 0.764246 -0.263320 12 1 0 1.240486 1.301873 -1.184545 13 1 0 1.916132 1.359348 0.498927 14 6 0 1.494503 -0.616430 -0.242912 15 1 0 2.047198 -1.135840 0.530531 16 1 0 1.386752 -1.196479 -1.156445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4389355 3.8300108 2.4605556 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0481499567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.001011 0.003435 0.014817 Ang= -1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113133348735 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002807956 0.001613216 -0.000469661 2 1 0.000054779 0.000138819 0.000173568 3 1 -0.001102953 0.001334490 -0.000783450 4 6 0.003411452 0.000560189 0.000777766 5 1 -0.000421619 -0.001434109 -0.001469666 6 1 -0.000018088 -0.000050070 -0.000129505 7 6 0.003242386 0.001159367 -0.000039069 8 1 0.000038406 0.000035503 -0.000044525 9 6 -0.002492727 -0.002789949 -0.001090738 10 1 0.000019136 0.000048821 0.000019613 11 6 0.001472877 -0.000186578 0.001508627 12 1 0.000568655 -0.000333861 0.000852722 13 1 0.000372581 -0.000145828 0.000370721 14 6 0.000079981 -0.000350591 -0.001760103 15 1 -0.000458769 0.000190044 0.000555373 16 1 -0.001958141 0.000210536 0.001528328 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411452 RMS 0.001244421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004717419 RMS 0.000845601 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06188 0.00275 0.00815 0.01137 0.01208 Eigenvalues --- 0.01305 0.01636 0.01750 0.02036 0.02238 Eigenvalues --- 0.02319 0.02576 0.02720 0.03414 0.03833 Eigenvalues --- 0.03973 0.05046 0.05645 0.06233 0.07233 Eigenvalues --- 0.07523 0.08572 0.09910 0.11103 0.11479 Eigenvalues --- 0.11752 0.13378 0.16679 0.20520 0.21664 Eigenvalues --- 0.24548 0.25276 0.26347 0.26501 0.27014 Eigenvalues --- 0.27397 0.28041 0.28913 0.36937 0.69468 Eigenvalues --- 0.71308 0.78563 Eigenvectors required to have negative eigenvalues: D40 D35 A4 D36 D7 1 -0.28995 0.24582 0.24207 0.23772 0.23164 A20 D34 D18 A12 A8 1 -0.21344 -0.20688 -0.19623 0.19531 -0.19405 RFO step: Lambda0=1.204562879D-05 Lambda=-4.88962900D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01738002 RMS(Int)= 0.00032954 Iteration 2 RMS(Cart)= 0.00025764 RMS(Int)= 0.00006761 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04313 -0.00009 0.00000 0.00075 0.00075 2.04388 R2 2.05129 0.00082 0.00000 0.00552 0.00555 2.05683 R3 2.60153 0.00290 0.00000 0.00827 0.00828 2.60982 R4 4.45563 -0.00011 0.00000 0.00208 0.00206 4.45769 R5 4.36429 -0.00156 0.00000 -0.03007 -0.03004 4.33425 R6 2.05762 -0.00082 0.00000 -0.00923 -0.00921 2.04841 R7 2.04645 -0.00001 0.00000 -0.00065 -0.00065 2.04580 R8 2.60933 0.00022 0.00000 0.00156 0.00151 2.61084 R9 4.50132 -0.00099 0.00000 -0.01303 -0.01295 4.48837 R10 4.42985 -0.00038 0.00000 0.00394 0.00386 4.43371 R11 4.32476 -0.00004 0.00000 0.02372 0.02367 4.34843 R12 2.05811 0.00000 0.00000 0.00052 0.00052 2.05863 R13 2.65976 0.00472 0.00000 0.01033 0.01029 2.67006 R14 2.05949 -0.00005 0.00000 -0.00047 -0.00047 2.05902 R15 2.04692 -0.00049 0.00000 -0.00087 -0.00087 2.04605 R16 2.04609 0.00043 0.00000 -0.00013 -0.00007 2.04602 R17 2.61231 -0.00084 0.00000 -0.00277 -0.00274 2.60957 R18 2.04708 0.00024 0.00000 0.00015 0.00016 2.04725 R19 2.05504 -0.00107 0.00000 -0.00698 -0.00700 2.04804 A1 1.98961 -0.00055 0.00000 -0.01617 -0.01622 1.97340 A2 2.11846 0.00051 0.00000 -0.00573 -0.00579 2.11267 A3 2.10926 0.00015 0.00000 0.02121 0.02137 2.13063 A4 1.13429 -0.00040 0.00000 -0.00404 -0.00406 1.13023 A5 1.40280 -0.00020 0.00000 0.00907 0.00895 1.41175 A6 1.96759 0.00015 0.00000 0.00423 0.00417 1.97175 A7 2.13222 -0.00017 0.00000 -0.01156 -0.01162 2.12060 A8 2.00477 -0.00018 0.00000 0.01205 0.01198 2.01675 A9 2.10575 0.00026 0.00000 0.00320 0.00324 2.10899 A10 1.47854 0.00055 0.00000 0.00990 0.00987 1.48841 A11 1.59388 -0.00076 0.00000 -0.00874 -0.00866 1.58522 A12 1.11276 0.00025 0.00000 -0.00742 -0.00743 1.10533 A13 1.40413 0.00034 0.00000 -0.00575 -0.00582 1.39831 A14 2.10042 -0.00055 0.00000 -0.00417 -0.00412 2.09630 A15 2.09532 0.00102 0.00000 0.01113 0.01104 2.10636 A16 2.07321 -0.00056 0.00000 -0.00853 -0.00852 2.06470 A17 2.09559 0.00007 0.00000 0.01443 0.01441 2.11000 A18 2.10242 -0.00002 0.00000 -0.00642 -0.00642 2.09599 A19 2.07123 -0.00014 0.00000 -0.00810 -0.00808 2.06315 A20 2.05450 -0.00098 0.00000 -0.00820 -0.00835 2.04615 A21 1.68781 0.00223 0.00000 0.02515 0.02523 1.71304 A22 1.98697 0.00038 0.00000 0.00139 0.00136 1.98834 A23 2.11358 -0.00093 0.00000 -0.00278 -0.00279 2.11079 A24 2.11447 0.00037 0.00000 -0.00060 -0.00059 2.11388 A25 1.72764 0.00056 0.00000 0.01153 0.01159 1.73923 A26 2.05268 -0.00045 0.00000 0.00029 0.00023 2.05291 A27 2.11013 -0.00013 0.00000 -0.00389 -0.00397 2.10616 A28 2.11256 -0.00047 0.00000 -0.02263 -0.02265 2.08991 A29 1.97641 0.00053 0.00000 0.01950 0.01940 1.99582 A30 1.08191 0.00050 0.00000 -0.00025 -0.00029 1.08162 D1 -1.77158 -0.00093 0.00000 -0.01514 -0.01499 -1.78657 D2 -1.36852 -0.00081 0.00000 -0.02350 -0.02362 -1.39214 D3 1.74692 -0.00134 0.00000 -0.01142 -0.01131 1.73562 D4 2.14998 -0.00123 0.00000 -0.01978 -0.01994 2.13005 D5 2.97206 -0.00100 0.00000 -0.00435 -0.00437 2.96770 D6 0.01153 -0.00043 0.00000 -0.00295 -0.00292 0.00861 D7 -0.57433 -0.00078 0.00000 -0.00996 -0.00990 -0.58423 D8 2.74832 -0.00021 0.00000 -0.00856 -0.00846 2.73986 D9 0.20889 -0.00001 0.00000 0.03865 0.03855 0.24743 D10 -2.06848 0.00000 0.00000 0.02726 0.02715 -2.04133 D11 1.77787 0.00040 0.00000 0.01100 0.01105 1.78893 D12 1.38635 0.00040 0.00000 0.01319 0.01322 1.39956 D13 -1.77526 0.00105 0.00000 0.00177 0.00180 -1.77346 D14 -2.16679 0.00106 0.00000 0.00396 0.00396 -2.16283 D15 0.12288 -0.00026 0.00000 -0.00848 -0.00853 0.11435 D16 -0.26864 -0.00025 0.00000 -0.00629 -0.00637 -0.27501 D17 -2.72096 -0.00033 0.00000 0.01209 0.01218 -2.70878 D18 0.60326 0.00031 0.00000 0.02294 0.02303 0.62629 D19 -0.02259 0.00035 0.00000 0.00199 0.00203 -0.02057 D20 -2.98155 0.00098 0.00000 0.01284 0.01287 -2.96868 D21 1.45463 0.00053 0.00000 0.00822 0.00824 1.46288 D22 -1.50433 0.00117 0.00000 0.01906 0.01909 -1.48524 D23 -0.27176 0.00049 0.00000 0.01892 0.01902 -0.25275 D24 -2.23764 0.00009 0.00000 0.00853 0.00847 -2.22918 D25 1.93959 -0.00023 0.00000 0.00477 0.00472 1.94431 D26 2.02902 0.00010 0.00000 0.00112 0.00109 2.03011 D27 -0.27849 0.00055 0.00000 0.02104 0.02102 -0.25746 D28 -0.00092 -0.00008 0.00000 -0.00806 -0.00793 -0.00885 D29 2.96283 -0.00062 0.00000 -0.00931 -0.00923 2.95359 D30 -2.96271 0.00055 0.00000 0.00221 0.00231 -2.96040 D31 0.00104 0.00000 0.00000 0.00096 0.00101 0.00205 D32 -0.00105 0.00055 0.00000 0.01093 0.01089 0.00984 D33 -1.33172 0.00009 0.00000 -0.00736 -0.00734 -1.33906 D34 2.26790 0.00012 0.00000 0.00580 0.00572 2.27362 D35 -2.23775 0.00052 0.00000 0.00189 0.00184 -2.23591 D36 2.71476 0.00005 0.00000 -0.01640 -0.01640 2.69837 D37 0.03120 0.00008 0.00000 -0.00323 -0.00333 0.02786 D38 1.31596 0.00097 0.00000 0.00733 0.00729 1.32325 D39 -0.01471 0.00050 0.00000 -0.01096 -0.01094 -0.02565 D40 -2.69828 0.00053 0.00000 0.00220 0.00212 -2.69616 D41 0.12801 -0.00029 0.00000 -0.01013 -0.01010 0.11791 D42 -1.99022 -0.00022 0.00000 -0.00582 -0.00592 -1.99613 D43 1.57703 -0.00006 0.00000 0.01113 0.01123 1.58826 Item Value Threshold Converged? Maximum Force 0.004717 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.102533 0.001800 NO RMS Displacement 0.017364 0.001200 NO Predicted change in Energy=-2.417837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.186866 0.366913 -0.313920 2 1 0 -4.249807 0.336988 -0.511555 3 1 0 -2.874806 1.271603 0.204573 4 6 0 -0.363187 0.474886 -0.225634 5 1 0 -0.768744 1.335942 0.293112 6 1 0 0.711375 0.522895 -0.348152 7 6 0 -1.023667 -0.738563 -0.236321 8 1 0 -0.466881 -1.662493 -0.388282 9 6 0 -2.434761 -0.791041 -0.285701 10 1 0 -2.908128 -1.754592 -0.471951 11 6 0 -2.416825 1.229347 -2.109065 12 1 0 -2.912192 0.468062 -2.698426 13 1 0 -3.023720 2.107131 -1.926217 14 6 0 -1.038978 1.286725 -2.036971 15 1 0 -0.535400 2.220657 -1.818249 16 1 0 -0.441243 0.577266 -2.597285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081572 0.000000 3 H 1.088430 1.810241 0.000000 4 C 2.827122 3.899562 2.669844 0.000000 5 H 2.674849 3.709878 2.108904 1.083970 0.000000 6 H 3.901511 4.967352 3.704964 1.082589 1.806382 7 C 2.430541 3.411824 2.768008 1.381595 2.156120 8 H 3.394457 4.280613 3.841679 2.146065 3.089665 9 C 1.381056 2.148918 2.165295 2.428497 2.763094 10 H 2.145566 2.485232 3.101072 3.392339 3.835842 11 C 2.135252 2.590013 2.358909 2.886859 2.915131 12 H 2.402405 2.566866 3.012388 3.551362 3.781122 13 H 2.377914 2.576425 2.293588 3.554524 3.256542 14 C 2.903168 3.679446 2.897415 2.096835 2.346217 15 H 3.567863 4.364915 3.235017 2.369345 2.301090 16 H 3.577213 4.348927 3.775545 2.375143 3.006200 6 7 8 9 10 6 H 0.000000 7 C 2.148057 0.000000 8 H 2.483107 1.089380 0.000000 9 C 3.410058 1.412933 2.154647 0.000000 10 H 4.278209 2.153841 2.444415 1.089585 0.000000 11 C 3.658623 3.052987 3.889231 2.721570 3.438810 12 H 4.319379 3.329329 3.981907 2.763064 3.146014 13 H 4.353278 3.867032 4.807571 3.381947 4.128094 14 C 2.549369 2.710049 3.426859 3.054876 3.897771 15 H 2.568663 3.390853 4.138642 3.876416 4.821303 16 H 2.527862 2.764918 3.145930 3.345116 4.005013 11 12 13 14 15 11 C 0.000000 12 H 1.082723 0.000000 13 H 1.082709 1.815294 0.000000 14 C 1.380925 2.148642 2.150473 0.000000 15 H 2.146399 3.081467 2.493247 1.083356 0.000000 16 H 2.136936 2.475428 3.075713 1.083776 1.821125 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475965 1.391548 0.513144 2 1 0 -0.429319 2.466367 0.401849 3 1 0 -0.139814 1.048975 1.490040 4 6 0 -0.284754 -1.429094 0.507068 5 1 0 -0.024410 -1.056769 1.491235 6 1 0 -0.101743 -2.490167 0.394693 7 6 0 -1.211498 -0.782230 -0.287614 8 1 0 -1.756037 -1.334758 -1.052428 9 6 0 -1.302420 0.627775 -0.287442 10 1 0 -1.915485 1.104451 -1.051724 11 6 0 1.415118 0.773718 -0.262351 12 1 0 1.221232 1.306051 -1.185020 13 1 0 1.901821 1.373302 0.496517 14 6 0 1.492336 -0.604877 -0.240819 15 1 0 2.063542 -1.114523 0.525761 16 1 0 1.383313 -1.163965 -1.162831 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3839576 3.8625147 2.4523848 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9447373725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000934 -0.000675 -0.004563 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113004106075 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001836094 0.000211645 -0.000466731 2 1 0.000157352 -0.000160170 -0.000244662 3 1 0.000169813 -0.001627761 -0.001442723 4 6 0.000084594 -0.000469050 -0.000041542 5 1 -0.000960382 0.001132849 -0.000750503 6 1 -0.000009327 -0.000208741 -0.000239694 7 6 -0.002777291 0.000193161 -0.001079791 8 1 -0.000045391 -0.000019485 0.000025810 9 6 0.001652252 0.001816767 0.000411265 10 1 -0.000070638 0.000026809 0.000066134 11 6 -0.003218102 0.000279858 0.002530933 12 1 0.000147831 -0.000442541 0.000500794 13 1 0.000159003 -0.000022043 0.000228304 14 6 0.001491543 -0.000064947 -0.000876104 15 1 0.000253583 -0.000449065 0.000704817 16 1 0.001129065 -0.000197287 0.000673692 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218102 RMS 0.001016999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002905137 RMS 0.000626035 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06520 -0.00227 0.00805 0.01175 0.01250 Eigenvalues --- 0.01450 0.01668 0.01756 0.02071 0.02240 Eigenvalues --- 0.02265 0.02523 0.02725 0.03508 0.03839 Eigenvalues --- 0.04969 0.05103 0.05623 0.06271 0.07231 Eigenvalues --- 0.07451 0.08571 0.09984 0.11269 0.11451 Eigenvalues --- 0.11751 0.13378 0.16648 0.20601 0.21696 Eigenvalues --- 0.24529 0.25318 0.26339 0.26660 0.27031 Eigenvalues --- 0.27394 0.28055 0.29214 0.37456 0.69559 Eigenvalues --- 0.71941 0.78622 Eigenvectors required to have negative eigenvalues: D40 D36 D35 A4 D7 1 -0.26725 0.25649 0.24153 0.23775 0.23186 A8 D18 A12 D34 A20 1 -0.21784 -0.21629 0.20993 -0.18776 -0.18622 RFO step: Lambda0=2.826499803D-05 Lambda=-2.29262953D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.06838835 RMS(Int)= 0.00437520 Iteration 2 RMS(Cart)= 0.00470716 RMS(Int)= 0.00157149 Iteration 3 RMS(Cart)= 0.00001271 RMS(Int)= 0.00157145 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00157145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04388 -0.00011 0.00000 0.00115 0.00115 2.04502 R2 2.05683 -0.00117 0.00000 0.00283 0.00214 2.05897 R3 2.60982 -0.00198 0.00000 -0.01244 -0.01265 2.59717 R4 4.45769 -0.00186 0.00000 -0.01226 -0.01209 4.44561 R5 4.33425 -0.00045 0.00000 -0.02629 -0.02587 4.30839 R6 2.04841 0.00067 0.00000 0.01636 0.01666 2.06507 R7 2.04580 0.00001 0.00000 -0.00248 -0.00248 2.04331 R8 2.61084 -0.00046 0.00000 0.00097 0.00132 2.61216 R9 4.48837 -0.00069 0.00000 -0.03725 -0.03702 4.45135 R10 4.43371 -0.00064 0.00000 0.03998 0.03656 4.47027 R11 4.34843 -0.00040 0.00000 0.18560 0.18702 4.53545 R12 2.05863 -0.00001 0.00000 0.00012 0.00012 2.05875 R13 2.67006 -0.00291 0.00000 -0.01066 -0.01050 2.65956 R14 2.05902 0.00000 0.00000 0.00254 0.00254 2.06155 R15 2.04605 -0.00003 0.00000 0.00075 0.00075 2.04680 R16 2.04602 -0.00005 0.00000 -0.00393 -0.00356 2.04246 R17 2.60957 0.00199 0.00000 0.00180 0.00170 2.61127 R18 2.04725 0.00002 0.00000 0.00512 0.00722 2.05446 R19 2.04804 0.00031 0.00000 -0.00133 -0.00109 2.04695 A1 1.97340 0.00036 0.00000 -0.00545 -0.00522 1.96817 A2 2.11267 -0.00027 0.00000 -0.00193 -0.00085 2.11182 A3 2.13063 -0.00021 0.00000 0.00920 0.00791 2.13854 A4 1.13023 -0.00112 0.00000 0.03361 0.03492 1.16515 A5 1.41175 -0.00077 0.00000 0.06506 0.06569 1.47744 A6 1.97175 0.00017 0.00000 0.02287 0.02166 1.99341 A7 2.12060 0.00012 0.00000 -0.03459 -0.03387 2.08673 A8 2.01675 0.00033 0.00000 0.05241 0.04885 2.06561 A9 2.10899 -0.00011 0.00000 0.00598 0.00661 2.11560 A10 1.48841 -0.00024 0.00000 0.03340 0.03319 1.52160 A11 1.58522 -0.00053 0.00000 -0.06112 -0.06001 1.52521 A12 1.10533 -0.00044 0.00000 -0.03023 -0.03294 1.07239 A13 1.39831 -0.00054 0.00000 -0.09502 -0.09839 1.29992 A14 2.09630 0.00006 0.00000 0.00480 0.00565 2.10195 A15 2.10636 -0.00018 0.00000 -0.01016 -0.01174 2.09462 A16 2.06470 0.00014 0.00000 0.00795 0.00839 2.07309 A17 2.11000 0.00027 0.00000 0.00017 -0.00187 2.10813 A18 2.09599 -0.00014 0.00000 0.00114 0.00201 2.09800 A19 2.06315 -0.00008 0.00000 0.00155 0.00236 2.06551 A20 2.04615 -0.00049 0.00000 -0.07438 -0.07194 1.97421 A21 1.71304 -0.00007 0.00000 0.07161 0.06789 1.78093 A22 1.98834 0.00040 0.00000 -0.00438 -0.00522 1.98311 A23 2.11079 0.00008 0.00000 -0.01042 -0.00979 2.10100 A24 2.11388 -0.00052 0.00000 0.01875 0.01932 2.13320 A25 1.73923 -0.00127 0.00000 -0.10338 -0.10476 1.63447 A26 2.05291 0.00048 0.00000 0.01119 0.00932 2.06223 A27 2.10616 0.00010 0.00000 0.02036 0.02108 2.12724 A28 2.08991 0.00078 0.00000 0.02311 0.02343 2.11334 A29 1.99582 -0.00058 0.00000 -0.02732 -0.02846 1.96735 A30 1.08162 -0.00041 0.00000 0.00338 -0.00120 1.08042 D1 -1.78657 0.00026 0.00000 -0.01156 -0.01231 -1.79888 D2 -1.39214 0.00029 0.00000 -0.04097 -0.04242 -1.43456 D3 1.73562 0.00066 0.00000 -0.01580 -0.01691 1.71871 D4 2.13005 0.00068 0.00000 -0.04521 -0.04702 2.08302 D5 2.96770 0.00025 0.00000 0.01574 0.01411 2.98181 D6 0.00861 -0.00010 0.00000 -0.00283 -0.00302 0.00558 D7 -0.58423 -0.00004 0.00000 0.01984 0.01838 -0.56585 D8 2.73986 -0.00039 0.00000 0.00128 0.00125 2.74111 D9 0.24743 -0.00029 0.00000 0.09354 0.09336 0.34080 D10 -2.04133 -0.00002 0.00000 0.09670 0.09946 -1.94187 D11 1.78893 0.00006 0.00000 0.00177 0.00067 1.78960 D12 1.39956 -0.00018 0.00000 -0.04726 -0.04326 1.35630 D13 -1.77346 0.00047 0.00000 -0.00953 -0.01001 -1.78348 D14 -2.16283 0.00024 0.00000 -0.05855 -0.05395 -2.21677 D15 0.11435 0.00009 0.00000 -0.07547 -0.07795 0.03640 D16 -0.27501 -0.00014 0.00000 -0.12449 -0.12188 -0.39690 D17 -2.70878 -0.00042 0.00000 -0.00078 -0.00038 -2.70916 D18 0.62629 -0.00058 0.00000 -0.01728 -0.01577 0.61052 D19 -0.02057 0.00010 0.00000 -0.01010 -0.00928 -0.02984 D20 -2.96868 -0.00006 0.00000 -0.02660 -0.02466 -2.99335 D21 1.46288 -0.00049 0.00000 -0.00795 -0.00723 1.45565 D22 -1.48524 -0.00065 0.00000 -0.02445 -0.02261 -1.50786 D23 -0.25275 -0.00014 0.00000 0.17159 0.17353 -0.07922 D24 -2.22918 -0.00025 0.00000 0.12387 0.12351 -2.10566 D25 1.94431 -0.00019 0.00000 0.11360 0.11362 2.05793 D26 2.03011 0.00012 0.00000 0.13111 0.13153 2.16165 D27 -0.25746 -0.00016 0.00000 0.18009 0.17838 -0.07908 D28 -0.00885 -0.00044 0.00000 -0.02454 -0.02384 -0.03269 D29 2.95359 -0.00010 0.00000 -0.00636 -0.00705 2.94655 D30 -2.96040 -0.00059 0.00000 -0.04046 -0.03872 -2.99912 D31 0.00205 -0.00026 0.00000 -0.02227 -0.02193 -0.01988 D32 0.00984 -0.00072 0.00000 -0.08462 -0.08413 -0.07429 D33 -1.33906 -0.00010 0.00000 -0.11283 -0.11099 -1.45005 D34 2.27362 -0.00065 0.00000 -0.14486 -0.14534 2.12827 D35 -2.23591 -0.00005 0.00000 -0.04113 -0.04060 -2.27651 D36 2.69837 0.00057 0.00000 -0.06935 -0.06746 2.63091 D37 0.02786 0.00002 0.00000 -0.10138 -0.10181 -0.07395 D38 1.32325 -0.00005 0.00000 -0.05132 -0.05180 1.27145 D39 -0.02565 0.00057 0.00000 -0.07954 -0.07866 -0.10431 D40 -2.69616 0.00002 0.00000 -0.11157 -0.11302 -2.80917 D41 0.11791 0.00013 0.00000 -0.08110 -0.08142 0.03650 D42 -1.99613 0.00081 0.00000 0.04055 0.04272 -1.95341 D43 1.58826 0.00014 0.00000 -0.00086 -0.00012 1.58815 Item Value Threshold Converged? Maximum Force 0.002905 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.224776 0.001800 NO RMS Displacement 0.070112 0.001200 NO Predicted change in Energy=-5.743583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.194966 0.326870 -0.309767 2 1 0 -4.258673 0.275554 -0.502138 3 1 0 -2.904847 1.236313 0.215484 4 6 0 -0.399654 0.512285 -0.230546 5 1 0 -0.877819 1.348279 0.285841 6 1 0 0.673884 0.603228 -0.322208 7 6 0 -1.017624 -0.724104 -0.244306 8 1 0 -0.431196 -1.632696 -0.376404 9 6 0 -2.421191 -0.808956 -0.303565 10 1 0 -2.873445 -1.782258 -0.499197 11 6 0 -2.399017 1.289337 -2.081393 12 1 0 -2.965613 0.568715 -2.658301 13 1 0 -2.949488 2.191323 -1.854277 14 6 0 -1.017854 1.247321 -2.073416 15 1 0 -0.416960 2.142193 -1.931719 16 1 0 -0.479369 0.458319 -2.584130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082179 0.000000 3 H 1.089562 1.808559 0.000000 4 C 2.802575 3.875800 2.645590 0.000000 5 H 2.601384 3.633431 2.031336 1.092787 0.000000 6 H 3.878728 4.946702 3.673856 1.081276 1.825543 7 C 2.418606 3.401499 2.759756 1.382293 2.143682 8 H 3.388623 4.278645 3.834122 2.150166 3.086138 9 C 1.374361 2.142880 2.164824 2.416116 2.717178 10 H 2.141887 2.480616 3.102181 3.384781 3.794610 11 C 2.167611 2.641992 2.352514 2.833178 2.814483 12 H 2.372067 2.531202 2.950935 3.532891 3.692502 13 H 2.433507 2.685593 2.279901 3.457936 3.095584 14 C 2.949153 3.730435 2.966467 2.078128 2.365564 15 H 3.693704 4.504087 3.408912 2.356032 2.400055 16 H 3.544640 4.318707 3.784977 2.355552 3.031093 6 7 8 9 10 6 H 0.000000 7 C 2.151529 0.000000 8 H 2.494692 1.089443 0.000000 9 C 3.402072 1.407377 2.154978 0.000000 10 H 4.278482 2.151449 2.449904 1.090927 0.000000 11 C 3.606688 3.055664 3.913768 2.750272 3.487566 12 H 4.324865 3.360567 4.059129 2.781933 3.193320 13 H 4.242418 3.850172 4.811343 3.418403 4.198972 14 C 2.518643 2.689267 3.393893 3.054505 3.885837 15 H 2.479694 3.379914 4.082768 3.921365 4.846416 16 H 2.543085 2.676307 3.041170 3.252327 3.885708 11 12 13 14 15 11 C 0.000000 12 H 1.083120 0.000000 13 H 1.080823 1.810959 0.000000 14 C 1.381825 2.143913 2.161104 0.000000 15 H 2.162942 3.082108 2.534188 1.087174 0.000000 16 H 2.151368 2.489798 3.104428 1.083198 1.806922 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729792 1.304766 0.478983 2 1 0 -0.875762 2.368784 0.346059 3 1 0 -0.346705 1.051908 1.467139 4 6 0 -0.032072 -1.408701 0.547598 5 1 0 0.134502 -0.921114 1.511286 6 1 0 0.329664 -2.426421 0.497102 7 6 0 -1.057673 -0.971585 -0.269597 8 1 0 -1.503249 -1.642874 -1.002890 9 6 0 -1.389338 0.395468 -0.312879 10 1 0 -2.068945 0.739081 -1.094024 11 6 0 1.297454 0.974521 -0.213657 12 1 0 1.024449 1.531642 -1.101482 13 1 0 1.684311 1.592971 0.583865 14 6 0 1.565342 -0.378780 -0.292728 15 1 0 2.255707 -0.868312 0.389696 16 1 0 1.442494 -0.919797 -1.223066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4327920 3.8381212 2.4618282 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0634251728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996677 0.006568 0.000232 -0.081194 Ang= 9.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113746034571 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003125262 0.004268899 0.001895329 2 1 0.000564965 0.000497914 -0.001194944 3 1 0.000366387 -0.001988310 -0.001886519 4 6 -0.000430131 0.000271508 0.003834654 5 1 0.002654227 0.000308792 -0.003231411 6 1 0.000099033 0.000174537 0.000462693 7 6 0.004855738 -0.000582606 -0.000125508 8 1 -0.000110029 0.000276130 -0.000543495 9 6 -0.002614981 -0.002740561 0.000568153 10 1 0.000024045 0.000218595 -0.000190333 11 6 0.000836883 -0.001419536 -0.003338387 12 1 -0.000254488 -0.000645366 0.000737571 13 1 0.001427157 0.000300634 0.000701518 14 6 -0.000677588 0.002093596 0.003365603 15 1 -0.002566633 -0.000870658 0.001506527 16 1 -0.001049324 -0.000163569 -0.002561449 ------------------------------------------------------------------- Cartesian Forces: Max 0.004855738 RMS 0.001848853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004707567 RMS 0.000965960 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06522 0.00190 0.00807 0.01184 0.01355 Eigenvalues --- 0.01449 0.01658 0.01762 0.02077 0.02248 Eigenvalues --- 0.02289 0.02582 0.02688 0.03507 0.03819 Eigenvalues --- 0.04957 0.05169 0.05545 0.06229 0.07180 Eigenvalues --- 0.07469 0.08590 0.09936 0.11283 0.11432 Eigenvalues --- 0.11785 0.13321 0.16311 0.20610 0.21744 Eigenvalues --- 0.24501 0.25193 0.26327 0.26678 0.27011 Eigenvalues --- 0.27381 0.28055 0.29182 0.37635 0.69524 Eigenvalues --- 0.72016 0.78497 Eigenvectors required to have negative eigenvalues: D40 D36 D35 A4 D7 1 0.27248 -0.25631 -0.23785 -0.23596 -0.23440 A8 D18 A12 D34 A20 1 0.21860 0.21722 -0.20891 0.19531 0.18825 RFO step: Lambda0=1.085767220D-05 Lambda=-1.39998450D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04137427 RMS(Int)= 0.00174763 Iteration 2 RMS(Cart)= 0.00168564 RMS(Int)= 0.00062925 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00062925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04502 -0.00037 0.00000 -0.00098 -0.00098 2.04404 R2 2.05897 -0.00253 0.00000 -0.00821 -0.00843 2.05054 R3 2.59717 0.00313 0.00000 0.00772 0.00760 2.60477 R4 4.44561 -0.00016 0.00000 -0.00419 -0.00387 4.44174 R5 4.30839 -0.00043 0.00000 0.00978 0.00961 4.31799 R6 2.06507 -0.00131 0.00000 -0.01195 -0.01181 2.05326 R7 2.04331 0.00007 0.00000 0.00232 0.00232 2.04563 R8 2.61216 0.00041 0.00000 -0.00040 -0.00026 2.61190 R9 4.45135 0.00142 0.00000 0.03115 0.03115 4.48250 R10 4.47027 0.00016 0.00000 -0.03203 -0.03328 4.43699 R11 4.53545 -0.00164 0.00000 -0.14556 -0.14487 4.39058 R12 2.05875 -0.00022 0.00000 -0.00060 -0.00060 2.05815 R13 2.65956 0.00471 0.00000 0.00904 0.00906 2.66862 R14 2.06155 -0.00017 0.00000 -0.00218 -0.00218 2.05937 R15 2.04680 0.00017 0.00000 -0.00020 -0.00020 2.04660 R16 2.04246 -0.00025 0.00000 0.00262 0.00272 2.04518 R17 2.61127 -0.00195 0.00000 -0.00142 -0.00143 2.60984 R18 2.05446 -0.00112 0.00000 -0.00817 -0.00727 2.04719 R19 2.04695 0.00045 0.00000 0.00511 0.00506 2.05201 A1 1.96817 0.00020 0.00000 0.00901 0.00926 1.97744 A2 2.11182 0.00052 0.00000 0.00229 0.00280 2.11462 A3 2.13854 -0.00049 0.00000 -0.00969 -0.01051 2.12803 A4 1.16515 -0.00013 0.00000 -0.02685 -0.02624 1.13891 A5 1.47744 0.00012 0.00000 -0.04067 -0.04018 1.43726 A6 1.99341 -0.00066 0.00000 -0.02705 -0.02745 1.96597 A7 2.08673 0.00091 0.00000 0.04187 0.04210 2.12884 A8 2.06561 -0.00040 0.00000 -0.03740 -0.03868 2.02693 A9 2.11560 -0.00004 0.00000 -0.00571 -0.00569 2.10990 A10 1.52160 0.00057 0.00000 -0.00704 -0.00772 1.51388 A11 1.52521 -0.00066 0.00000 0.01909 0.02000 1.54521 A12 1.07239 0.00068 0.00000 0.03052 0.02942 1.10180 A13 1.29992 0.00114 0.00000 0.07511 0.07396 1.37388 A14 2.10195 0.00025 0.00000 -0.00400 -0.00374 2.09821 A15 2.09462 -0.00056 0.00000 0.00900 0.00844 2.10306 A16 2.07309 0.00021 0.00000 -0.00627 -0.00606 2.06703 A17 2.10813 -0.00030 0.00000 -0.00018 -0.00102 2.10711 A18 2.09800 0.00001 0.00000 -0.00176 -0.00139 2.09661 A19 2.06551 0.00016 0.00000 -0.00045 -0.00016 2.06535 A20 1.97421 -0.00052 0.00000 0.04129 0.04212 2.01633 A21 1.78093 -0.00010 0.00000 -0.04199 -0.04316 1.73777 A22 1.98311 0.00093 0.00000 0.01005 0.00978 1.99289 A23 2.10100 0.00121 0.00000 0.00702 0.00717 2.10817 A24 2.13320 -0.00211 0.00000 -0.01947 -0.01930 2.11391 A25 1.63447 0.00187 0.00000 0.07094 0.07097 1.70544 A26 2.06223 -0.00046 0.00000 -0.00377 -0.00458 2.05765 A27 2.12724 -0.00093 0.00000 -0.01971 -0.01915 2.10809 A28 2.11334 -0.00104 0.00000 -0.01928 -0.01924 2.09410 A29 1.96735 0.00158 0.00000 0.02971 0.02904 1.99639 A30 1.08042 0.00016 0.00000 0.00353 0.00170 1.08212 D1 -1.79888 0.00059 0.00000 0.02463 0.02432 -1.77455 D2 -1.43456 0.00032 0.00000 0.04120 0.04078 -1.39378 D3 1.71871 -0.00018 0.00000 0.01926 0.01898 1.73769 D4 2.08302 -0.00046 0.00000 0.03583 0.03544 2.11846 D5 2.98181 -0.00117 0.00000 -0.02103 -0.02146 2.96035 D6 0.00558 -0.00030 0.00000 -0.00403 -0.00415 0.00143 D7 -0.56585 -0.00042 0.00000 -0.01414 -0.01469 -0.58054 D8 2.74111 0.00044 0.00000 0.00286 0.00262 2.74373 D9 0.34080 -0.00028 0.00000 -0.05452 -0.05450 0.28629 D10 -1.94187 -0.00140 0.00000 -0.05885 -0.05780 -1.99967 D11 1.78960 0.00019 0.00000 0.00344 0.00330 1.79290 D12 1.35630 0.00084 0.00000 0.02981 0.03172 1.38802 D13 -1.78348 0.00065 0.00000 0.02222 0.02219 -1.76129 D14 -2.21677 0.00130 0.00000 0.04859 0.05061 -2.16617 D15 0.03640 0.00011 0.00000 0.05026 0.04928 0.08568 D16 -0.39690 0.00076 0.00000 0.07662 0.07770 -0.31920 D17 -2.70916 -0.00029 0.00000 -0.01280 -0.01287 -2.72203 D18 0.61052 0.00034 0.00000 -0.00388 -0.00358 0.60694 D19 -0.02984 0.00007 0.00000 0.00320 0.00353 -0.02632 D20 -2.99335 0.00070 0.00000 0.01211 0.01282 -2.98053 D21 1.45565 0.00034 0.00000 0.00718 0.00713 1.46277 D22 -1.50786 0.00097 0.00000 0.01609 0.01642 -1.49144 D23 -0.07922 -0.00024 0.00000 -0.10995 -0.10883 -0.18804 D24 -2.10566 0.00028 0.00000 -0.06680 -0.06638 -2.17204 D25 2.05793 0.00030 0.00000 -0.06002 -0.05956 1.99837 D26 2.16165 -0.00039 0.00000 -0.08498 -0.08438 2.07726 D27 -0.07908 -0.00024 0.00000 -0.11115 -0.11197 -0.19105 D28 -0.03269 0.00042 0.00000 0.01724 0.01716 -0.01553 D29 2.94655 -0.00045 0.00000 0.00042 0.00004 2.94659 D30 -2.99912 0.00103 0.00000 0.02581 0.02609 -2.97304 D31 -0.01988 0.00017 0.00000 0.00900 0.00897 -0.01092 D32 -0.07429 0.00035 0.00000 0.03515 0.03531 -0.03898 D33 -1.45005 0.00003 0.00000 0.05809 0.05879 -1.39126 D34 2.12827 0.00070 0.00000 0.07662 0.07639 2.20467 D35 -2.27651 0.00030 0.00000 0.01157 0.01176 -2.26476 D36 2.63091 -0.00003 0.00000 0.03451 0.03523 2.66614 D37 -0.07395 0.00065 0.00000 0.05303 0.05284 -0.02111 D38 1.27145 0.00000 0.00000 0.01630 0.01631 1.28776 D39 -0.10431 -0.00033 0.00000 0.03923 0.03979 -0.06452 D40 -2.80917 0.00034 0.00000 0.05776 0.05739 -2.75178 D41 0.03650 0.00008 0.00000 0.05129 0.05149 0.08799 D42 -1.95341 -0.00131 0.00000 -0.03150 -0.03091 -1.98433 D43 1.58815 -0.00018 0.00000 -0.00428 -0.00409 1.58406 Item Value Threshold Converged? Maximum Force 0.004708 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.150230 0.001800 NO RMS Displacement 0.040881 0.001200 NO Predicted change in Energy=-7.890950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.187519 0.350863 -0.316852 2 1 0 -4.247884 0.317040 -0.527740 3 1 0 -2.883069 1.249568 0.209531 4 6 0 -0.374795 0.492020 -0.218459 5 1 0 -0.798321 1.356988 0.284555 6 1 0 0.700752 0.555956 -0.322966 7 6 0 -1.018099 -0.731150 -0.237689 8 1 0 -0.448421 -1.647875 -0.383564 9 6 0 -2.427432 -0.798825 -0.296239 10 1 0 -2.891060 -1.764696 -0.495601 11 6 0 -2.417267 1.253237 -2.094316 12 1 0 -2.946971 0.511101 -2.678755 13 1 0 -2.990774 2.147735 -1.888766 14 6 0 -1.036974 1.264329 -2.049399 15 1 0 -0.495585 2.184439 -1.865289 16 1 0 -0.470412 0.510995 -2.588492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081661 0.000000 3 H 1.085099 1.809944 0.000000 4 C 2.817982 3.889356 2.654900 0.000000 5 H 2.661249 3.693345 2.088862 1.086539 0.000000 6 H 3.893681 4.958629 3.688960 1.082502 1.804980 7 C 2.425573 3.407982 2.757057 1.382156 2.163646 8 H 3.391470 4.279906 3.830725 2.147518 3.098067 9 C 1.378383 2.147740 2.158546 2.426036 2.763848 10 H 2.143695 2.485081 3.095652 3.391337 3.838374 11 C 2.137041 2.584915 2.350467 2.875758 2.879372 12 H 2.379522 2.521290 2.981881 3.559425 3.756785 13 H 2.395490 2.604642 2.284984 3.517764 3.186763 14 C 2.908777 3.677328 2.917370 2.094585 2.347954 15 H 3.606407 4.399542 3.298324 2.364513 2.323393 16 H 3.545231 4.307391 3.767670 2.372038 3.012911 6 7 8 9 10 6 H 0.000000 7 C 2.149037 0.000000 8 H 2.486190 1.089127 0.000000 9 C 3.409058 1.412172 2.155226 0.000000 10 H 4.279760 2.154697 2.447997 1.089772 0.000000 11 C 3.653207 3.056555 3.901215 2.728395 3.447940 12 H 4.342538 3.350006 4.021422 2.768070 3.154130 13 H 4.314261 3.860762 4.809974 3.396426 4.154271 14 C 2.549913 2.695290 3.406220 3.043608 3.876457 15 H 2.542034 3.379758 4.109059 3.885076 4.817678 16 H 2.550736 2.714620 3.085922 3.286333 3.926640 11 12 13 14 15 11 C 0.000000 12 H 1.083015 0.000000 13 H 1.082260 1.817848 0.000000 14 C 1.381068 2.147447 2.150242 0.000000 15 H 2.147662 3.077512 2.495570 1.083329 0.000000 16 H 2.141350 2.478203 3.085573 1.085876 1.823203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494666 1.388516 0.503316 2 1 0 -0.449494 2.462245 0.380614 3 1 0 -0.163848 1.053982 1.481113 4 6 0 -0.267149 -1.420191 0.523883 5 1 0 0.005442 -1.027925 1.499787 6 1 0 -0.077419 -2.482119 0.433764 7 6 0 -1.200669 -0.795337 -0.281382 8 1 0 -1.741296 -1.363972 -1.036745 9 6 0 -1.306207 0.612805 -0.296442 10 1 0 -1.916779 1.077496 -1.070307 11 6 0 1.416218 0.783440 -0.237869 12 1 0 1.224800 1.349553 -1.141083 13 1 0 1.900131 1.350556 0.546666 14 6 0 1.487172 -0.595441 -0.269484 15 1 0 2.079425 -1.136993 0.458224 16 1 0 1.330844 -1.125576 -1.204174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3943156 3.8684456 2.4613278 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0409394575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996993 -0.006131 -0.000875 0.077240 Ang= -8.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112999667354 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337912 0.001043757 -0.000863240 2 1 0.000013591 -0.000160880 0.000164863 3 1 0.000233543 0.000067131 -0.000448081 4 6 0.000386162 -0.000575530 0.000461454 5 1 -0.000774143 -0.000407989 -0.001034691 6 1 0.000070607 -0.000406665 -0.000346179 7 6 -0.001160344 0.001220940 0.000236159 8 1 0.000032810 0.000063795 -0.000036314 9 6 0.001435619 -0.000409976 0.000100666 10 1 0.000091038 -0.000056998 0.000136568 11 6 -0.001691572 -0.000445511 0.001001039 12 1 -0.000021260 -0.000158833 0.000363885 13 1 0.000118133 -0.000036528 0.000000209 14 6 0.001145354 -0.000319380 -0.000655567 15 1 0.000229448 -0.000533136 0.000875387 16 1 0.000228927 0.001115803 0.000043843 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691572 RMS 0.000624699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001391185 RMS 0.000329515 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06567 0.00078 0.00789 0.01094 0.01402 Eigenvalues --- 0.01658 0.01665 0.01765 0.02096 0.02251 Eigenvalues --- 0.02349 0.02584 0.02783 0.03543 0.04007 Eigenvalues --- 0.05047 0.05230 0.05631 0.06271 0.07229 Eigenvalues --- 0.07446 0.08586 0.09993 0.11295 0.11434 Eigenvalues --- 0.11757 0.13357 0.16568 0.20619 0.21721 Eigenvalues --- 0.24562 0.25296 0.26338 0.26695 0.27025 Eigenvalues --- 0.27391 0.28055 0.29211 0.37760 0.69621 Eigenvalues --- 0.72137 0.78577 Eigenvectors required to have negative eigenvalues: D40 D36 D35 A4 D7 1 -0.27146 0.25354 0.24072 0.23937 0.23398 D18 A8 A12 D34 A20 1 -0.21585 -0.21120 0.20481 -0.19565 -0.19061 RFO step: Lambda0=2.879835002D-06 Lambda=-6.85055501D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.897 Iteration 1 RMS(Cart)= 0.07472638 RMS(Int)= 0.00460719 Iteration 2 RMS(Cart)= 0.00446540 RMS(Int)= 0.00144488 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00144486 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00144486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04404 -0.00004 0.00000 -0.00093 -0.00093 2.04311 R2 2.05054 -0.00012 0.00000 0.01110 0.01083 2.06137 R3 2.60477 0.00052 0.00000 0.00514 0.00513 2.60990 R4 4.44174 -0.00055 0.00000 -0.02160 -0.02369 4.41804 R5 4.31799 -0.00046 0.00000 -0.01305 -0.01117 4.30682 R6 2.05326 -0.00024 0.00000 -0.00321 -0.00370 2.04956 R7 2.04563 0.00008 0.00000 0.00013 0.00013 2.04576 R8 2.61190 -0.00117 0.00000 -0.00753 -0.00732 2.60457 R9 4.48250 -0.00002 0.00000 -0.00585 -0.00470 4.47780 R10 4.43699 -0.00040 0.00000 -0.06815 -0.06917 4.36782 R11 4.39058 -0.00029 0.00000 -0.18936 -0.19003 4.20055 R12 2.05815 -0.00003 0.00000 0.00234 0.00234 2.06049 R13 2.66862 -0.00124 0.00000 -0.00820 -0.00801 2.66061 R14 2.05937 -0.00001 0.00000 0.00037 0.00037 2.05975 R15 2.04660 -0.00008 0.00000 -0.00098 -0.00098 2.04562 R16 2.04518 0.00001 0.00000 -0.00245 -0.00147 2.04370 R17 2.60984 0.00139 0.00000 0.00391 0.00371 2.61355 R18 2.04719 -0.00021 0.00000 0.00407 0.00456 2.05176 R19 2.05201 -0.00059 0.00000 -0.01462 -0.01393 2.03807 A1 1.97744 0.00027 0.00000 0.00214 0.00107 1.97850 A2 2.11462 0.00003 0.00000 -0.00477 -0.00462 2.11000 A3 2.12803 -0.00040 0.00000 -0.00523 -0.00412 2.12391 A4 1.13891 -0.00035 0.00000 0.00537 0.00549 1.14440 A5 1.43726 -0.00023 0.00000 -0.03507 -0.03675 1.40051 A6 1.96597 0.00054 0.00000 0.03339 0.03166 1.99763 A7 2.12884 -0.00046 0.00000 -0.02560 -0.02500 2.10384 A8 2.02693 -0.00026 0.00000 -0.06489 -0.06625 1.96068 A9 2.10990 -0.00006 0.00000 -0.00502 -0.00371 2.10619 A10 1.51388 -0.00016 0.00000 -0.06734 -0.06516 1.44873 A11 1.54521 0.00036 0.00000 0.11500 0.11527 1.66048 A12 1.10180 0.00013 0.00000 0.04366 0.04111 1.14291 A13 1.37388 -0.00006 0.00000 0.08249 0.08088 1.45476 A14 2.09821 -0.00024 0.00000 -0.00340 -0.00261 2.09560 A15 2.10306 0.00034 0.00000 0.00411 0.00302 2.10608 A16 2.06703 -0.00010 0.00000 -0.00015 0.00001 2.06704 A17 2.10711 0.00006 0.00000 0.00030 -0.00112 2.10599 A18 2.09661 0.00009 0.00000 0.00272 0.00322 2.09983 A19 2.06535 -0.00014 0.00000 -0.00138 -0.00082 2.06453 A20 2.01633 0.00003 0.00000 0.07148 0.07308 2.08941 A21 1.73777 -0.00008 0.00000 -0.05141 -0.05518 1.68259 A22 1.99289 0.00007 0.00000 -0.00954 -0.01017 1.98272 A23 2.10817 0.00014 0.00000 -0.00289 -0.00198 2.10619 A24 2.11391 -0.00023 0.00000 0.00521 0.00543 2.11934 A25 1.70544 -0.00051 0.00000 0.04597 0.04381 1.74924 A26 2.05765 0.00017 0.00000 -0.01895 -0.02107 2.03658 A27 2.10809 0.00021 0.00000 0.01276 0.01218 2.12028 A28 2.09410 0.00036 0.00000 0.02356 0.02532 2.11942 A29 1.99639 -0.00045 0.00000 -0.02598 -0.02708 1.96930 A30 1.08212 -0.00004 0.00000 0.01666 0.01320 1.09532 D1 -1.77455 -0.00010 0.00000 -0.02142 -0.02185 -1.79640 D2 -1.39378 -0.00008 0.00000 0.01650 0.01416 -1.37962 D3 1.73769 0.00017 0.00000 0.00157 -0.00001 1.73768 D4 2.11846 0.00018 0.00000 0.03949 0.03600 2.15446 D5 2.96035 0.00017 0.00000 0.02632 0.02392 2.98427 D6 0.00143 0.00006 0.00000 0.01595 0.01560 0.01704 D7 -0.58054 -0.00007 0.00000 0.00297 0.00165 -0.57889 D8 2.74373 -0.00018 0.00000 -0.00740 -0.00667 2.73706 D9 0.28629 0.00007 0.00000 -0.10117 -0.10187 0.18442 D10 -1.99967 -0.00007 0.00000 -0.10304 -0.10112 -2.10079 D11 1.79290 -0.00007 0.00000 -0.02946 -0.03066 1.76224 D12 1.38802 -0.00019 0.00000 -0.00991 -0.00952 1.37850 D13 -1.76129 -0.00001 0.00000 -0.02251 -0.02312 -1.78441 D14 -2.16617 -0.00014 0.00000 -0.00296 -0.00198 -2.16815 D15 0.08568 -0.00004 0.00000 0.06569 0.06349 0.14917 D16 -0.31920 -0.00017 0.00000 0.08524 0.08463 -0.23457 D17 -2.72203 -0.00015 0.00000 -0.00013 0.00031 -2.72172 D18 0.60694 -0.00018 0.00000 -0.00363 -0.00232 0.60462 D19 -0.02632 0.00003 0.00000 0.01555 0.01595 -0.01036 D20 -2.98053 0.00000 0.00000 0.01205 0.01333 -2.96720 D21 1.46277 0.00006 0.00000 0.00656 0.00874 1.47151 D22 -1.49144 0.00003 0.00000 0.00306 0.00611 -1.48533 D23 -0.18804 0.00004 0.00000 -0.14649 -0.14398 -0.33202 D24 -2.17204 -0.00044 0.00000 -0.13971 -0.14286 -2.31491 D25 1.99837 -0.00036 0.00000 -0.12958 -0.13033 1.86804 D26 2.07726 0.00017 0.00000 -0.09765 -0.09837 1.97889 D27 -0.19105 0.00000 0.00000 -0.15325 -0.15379 -0.34483 D28 -0.01553 -0.00007 0.00000 0.02294 0.02474 0.00921 D29 2.94659 0.00007 0.00000 0.03355 0.03331 2.97990 D30 -2.97304 -0.00008 0.00000 0.01985 0.02244 -2.95059 D31 -0.01092 0.00006 0.00000 0.03046 0.03101 0.02010 D32 -0.03898 0.00022 0.00000 0.10414 0.10364 0.06466 D33 -1.39126 0.00045 0.00000 0.15265 0.15301 -1.23826 D34 2.20467 0.00025 0.00000 0.13297 0.13195 2.33662 D35 -2.26476 0.00015 0.00000 0.05534 0.05559 -2.20917 D36 2.66614 0.00038 0.00000 0.10385 0.10495 2.77110 D37 -0.02111 0.00018 0.00000 0.08418 0.08390 0.06279 D38 1.28776 0.00018 0.00000 0.07828 0.07687 1.36463 D39 -0.06452 0.00041 0.00000 0.12679 0.12624 0.06171 D40 -2.75178 0.00021 0.00000 0.10711 0.10519 -2.64659 D41 0.08799 0.00000 0.00000 0.07105 0.07102 0.15901 D42 -1.98433 0.00025 0.00000 -0.00051 0.00202 -1.98231 D43 1.58406 -0.00008 0.00000 -0.02764 -0.02578 1.55827 Item Value Threshold Converged? Maximum Force 0.001391 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.327769 0.001800 NO RMS Displacement 0.074660 0.001200 NO Predicted change in Energy=-4.360161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.176857 0.378613 -0.314382 2 1 0 -4.244728 0.357277 -0.482067 3 1 0 -2.833943 1.291535 0.174389 4 6 0 -0.363197 0.448024 -0.245264 5 1 0 -0.775783 1.314587 0.259863 6 1 0 0.709886 0.479346 -0.384796 7 6 0 -1.036200 -0.754734 -0.235414 8 1 0 -0.490068 -1.687543 -0.378586 9 6 0 -2.443377 -0.790552 -0.264484 10 1 0 -2.932691 -1.753565 -0.410132 11 6 0 -2.416919 1.210381 -2.124614 12 1 0 -2.868095 0.430459 -2.724578 13 1 0 -3.066044 2.059360 -1.958858 14 6 0 -1.041576 1.326013 -2.036125 15 1 0 -0.568666 2.258080 -1.742114 16 1 0 -0.385573 0.684443 -2.602882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081167 0.000000 3 H 1.090832 1.814962 0.000000 4 C 2.815365 3.889807 2.644278 0.000000 5 H 2.640258 3.674300 2.060063 1.084579 0.000000 6 H 3.888686 4.957072 3.678460 1.082570 1.822204 7 C 2.423453 3.404711 2.754457 1.378280 2.143643 8 H 3.389980 4.276619 3.830723 2.143483 3.082538 9 C 1.381097 2.147025 2.163386 2.421073 2.736315 10 H 2.148247 2.486417 3.102265 3.387695 3.809816 11 C 2.132202 2.601275 2.337928 2.886334 2.896535 12 H 2.430446 2.632362 3.024339 3.524461 3.750512 13 H 2.354038 2.543088 2.279072 3.583043 3.274555 14 C 2.901963 3.689679 2.846075 2.106715 2.311350 15 H 3.517596 4.325992 3.120685 2.357770 2.222834 16 H 3.622435 4.415651 3.751841 2.369548 2.957137 6 7 8 9 10 6 H 0.000000 7 C 2.143382 0.000000 8 H 2.476962 1.090364 0.000000 9 C 3.401498 1.407933 2.152448 0.000000 10 H 4.272576 2.150551 2.443719 1.089970 0.000000 11 C 3.652163 3.055673 3.893499 2.732127 3.462722 12 H 4.275386 3.310054 3.955329 2.779085 3.182891 13 H 4.385404 3.874229 4.813751 3.373517 4.117613 14 C 2.551736 2.751745 3.483263 3.095740 3.962824 15 H 2.576995 3.400850 4.175324 3.871962 4.843149 16 H 2.482338 2.845953 3.253418 3.446487 4.152090 11 12 13 14 15 11 C 0.000000 12 H 1.082495 0.000000 13 H 1.081482 1.810754 0.000000 14 C 1.383029 2.147593 2.154585 0.000000 15 H 2.158708 3.097227 2.514631 1.085742 0.000000 16 H 2.152143 2.498446 3.080599 1.078502 1.802992 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506248 1.368603 0.515110 2 1 0 -0.505773 2.446084 0.425902 3 1 0 -0.129841 1.013955 1.475555 4 6 0 -0.248151 -1.434740 0.484544 5 1 0 0.015136 -1.040942 1.460206 6 1 0 -0.035032 -2.488062 0.353972 7 6 0 -1.201864 -0.809092 -0.289182 8 1 0 -1.744389 -1.372272 -1.049043 9 6 0 -1.335440 0.592367 -0.270592 10 1 0 -1.991760 1.058504 -1.005437 11 6 0 1.387676 0.813071 -0.291560 12 1 0 1.174032 1.290673 -1.239214 13 1 0 1.844015 1.473591 0.433058 14 6 0 1.537422 -0.559469 -0.211072 15 1 0 2.070085 -1.024391 0.612914 16 1 0 1.503160 -1.181584 -1.091394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4278684 3.8207334 2.4359369 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9154195215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.000686 -0.000207 -0.010473 Ang= 1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113368171158 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001576429 -0.000310017 0.001549021 2 1 0.000207365 0.000330672 -0.000916362 3 1 -0.000846065 -0.002240191 -0.001370647 4 6 0.001560239 0.000625449 0.001359524 5 1 0.001053505 0.001733076 0.000410858 6 1 -0.000295004 0.000795193 0.000498720 7 6 0.002294080 -0.002237301 -0.002037722 8 1 -0.000201624 -0.000005834 -0.000014990 9 6 -0.003781698 0.001899692 -0.000500536 10 1 -0.000341566 0.000325093 -0.000352475 11 6 0.002327373 0.000839713 0.000063042 12 1 0.000137436 -0.000899344 0.000768916 13 1 0.000264013 0.000674846 0.000741042 14 6 -0.002014925 0.001397130 0.001496145 15 1 -0.002136685 0.000147546 -0.000973406 16 1 0.000197128 -0.003075723 -0.000721131 ------------------------------------------------------------------- Cartesian Forces: Max 0.003781698 RMS 0.001360925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003152315 RMS 0.000929728 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06592 0.00236 0.00535 0.00942 0.01422 Eigenvalues --- 0.01668 0.01741 0.01939 0.02094 0.02242 Eigenvalues --- 0.02376 0.02630 0.02976 0.03583 0.04371 Eigenvalues --- 0.05096 0.05399 0.05717 0.06358 0.07236 Eigenvalues --- 0.07522 0.08538 0.10154 0.11341 0.11508 Eigenvalues --- 0.11771 0.13435 0.16883 0.20516 0.21735 Eigenvalues --- 0.24622 0.25382 0.26439 0.26652 0.27027 Eigenvalues --- 0.27420 0.28060 0.29256 0.38152 0.69830 Eigenvalues --- 0.72111 0.78738 Eigenvectors required to have negative eigenvalues: D40 D36 D35 A4 D7 1 -0.26761 0.26246 0.24985 0.23376 0.22759 D18 D34 A8 A12 A20 1 -0.21297 -0.20058 -0.19927 0.19775 -0.19662 RFO step: Lambda0=1.984609005D-11 Lambda=-8.66275692D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03743192 RMS(Int)= 0.00114617 Iteration 2 RMS(Cart)= 0.00110919 RMS(Int)= 0.00035325 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00035325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04311 -0.00007 0.00000 0.00074 0.00074 2.04385 R2 2.06137 -0.00173 0.00000 -0.00911 -0.00912 2.05226 R3 2.60990 -0.00207 0.00000 -0.00329 -0.00325 2.60665 R4 4.41804 -0.00113 0.00000 0.01281 0.01212 4.43017 R5 4.30682 -0.00043 0.00000 0.01421 0.01476 4.32158 R6 2.04956 0.00089 0.00000 0.00359 0.00341 2.05297 R7 2.04576 -0.00033 0.00000 0.00009 0.00009 2.04585 R8 2.60457 0.00210 0.00000 0.00433 0.00436 2.60894 R9 4.47780 -0.00044 0.00000 0.00304 0.00326 4.48106 R10 4.36782 0.00025 0.00000 0.04032 0.04021 4.40803 R11 4.20055 0.00011 0.00000 0.08962 0.08950 4.29005 R12 2.06049 -0.00009 0.00000 -0.00159 -0.00159 2.05890 R13 2.66061 0.00315 0.00000 0.00604 0.00611 2.66672 R14 2.05975 -0.00009 0.00000 -0.00040 -0.00040 2.05934 R15 2.04562 0.00016 0.00000 0.00106 0.00106 2.04668 R16 2.04370 0.00063 0.00000 0.00017 0.00041 2.04411 R17 2.61355 -0.00271 0.00000 -0.00276 -0.00284 2.61071 R18 2.05176 -0.00037 0.00000 -0.00643 -0.00644 2.04531 R19 2.03807 0.00205 0.00000 0.01027 0.01047 2.04854 A1 1.97850 -0.00042 0.00000 0.00012 -0.00018 1.97832 A2 2.11000 -0.00007 0.00000 0.00190 0.00189 2.11189 A3 2.12391 0.00067 0.00000 0.00173 0.00210 2.12601 A4 1.14440 -0.00133 0.00000 -0.00921 -0.00920 1.13520 A5 1.40051 -0.00076 0.00000 0.01334 0.01279 1.41330 A6 1.99763 -0.00114 0.00000 -0.02325 -0.02360 1.97403 A7 2.10384 0.00130 0.00000 0.02488 0.02495 2.12879 A8 1.96068 0.00086 0.00000 0.03234 0.03230 1.99298 A9 2.10619 0.00032 0.00000 0.00060 0.00093 2.10712 A10 1.44873 0.00036 0.00000 0.03105 0.03177 1.48050 A11 1.66048 -0.00236 0.00000 -0.06654 -0.06649 1.59400 A12 1.14291 -0.00053 0.00000 -0.01845 -0.01901 1.12390 A13 1.45476 -0.00009 0.00000 -0.03286 -0.03316 1.42160 A14 2.09560 0.00061 0.00000 0.00062 0.00079 2.09639 A15 2.10608 -0.00108 0.00000 0.00047 0.00024 2.10632 A16 2.06704 0.00038 0.00000 -0.00115 -0.00112 2.06593 A17 2.10599 0.00026 0.00000 0.00127 0.00102 2.10701 A18 2.09983 -0.00053 0.00000 -0.00295 -0.00288 2.09695 A19 2.06453 0.00024 0.00000 0.00065 0.00073 2.06526 A20 2.08941 -0.00154 0.00000 -0.03916 -0.03879 2.05063 A21 1.68259 0.00106 0.00000 0.02835 0.02745 1.71004 A22 1.98272 0.00087 0.00000 0.00824 0.00808 1.99080 A23 2.10619 0.00008 0.00000 0.00012 0.00036 2.10655 A24 2.11934 -0.00100 0.00000 -0.00605 -0.00597 2.11336 A25 1.74924 0.00046 0.00000 -0.01284 -0.01332 1.73592 A26 2.03658 -0.00015 0.00000 0.00627 0.00591 2.04249 A27 2.12028 -0.00115 0.00000 -0.01258 -0.01275 2.10753 A28 2.11942 -0.00034 0.00000 -0.01491 -0.01463 2.10479 A29 1.96930 0.00132 0.00000 0.02223 0.02210 1.99141 A30 1.09532 -0.00020 0.00000 -0.00226 -0.00299 1.09233 D1 -1.79640 0.00027 0.00000 0.01338 0.01329 -1.78311 D2 -1.37962 0.00033 0.00000 -0.00374 -0.00432 -1.38394 D3 1.73768 -0.00018 0.00000 0.00307 0.00269 1.74037 D4 2.15446 -0.00012 0.00000 -0.01406 -0.01492 2.13954 D5 2.98427 -0.00074 0.00000 -0.01626 -0.01683 2.96744 D6 0.01704 -0.00055 0.00000 -0.00936 -0.00947 0.00756 D7 -0.57889 -0.00032 0.00000 -0.00557 -0.00588 -0.58476 D8 2.73706 -0.00013 0.00000 0.00132 0.00148 2.73854 D9 0.18442 -0.00049 0.00000 0.04617 0.04597 0.23039 D10 -2.10079 -0.00052 0.00000 0.04704 0.04749 -2.05331 D11 1.76224 0.00052 0.00000 0.01661 0.01624 1.77848 D12 1.37850 0.00103 0.00000 0.01226 0.01209 1.39059 D13 -1.78441 0.00180 0.00000 0.02173 0.02149 -1.76292 D14 -2.16815 0.00230 0.00000 0.01738 0.01734 -2.15081 D15 0.14917 0.00018 0.00000 -0.02529 -0.02574 0.12344 D16 -0.23457 0.00068 0.00000 -0.02964 -0.02989 -0.26446 D17 -2.72172 -0.00061 0.00000 -0.00546 -0.00556 -2.72729 D18 0.60462 -0.00011 0.00000 -0.00497 -0.00490 0.59972 D19 -0.01036 0.00043 0.00000 -0.00499 -0.00493 -0.01529 D20 -2.96720 0.00093 0.00000 -0.00450 -0.00427 -2.97147 D21 1.47151 -0.00053 0.00000 -0.00795 -0.00728 1.46423 D22 -1.48533 -0.00003 0.00000 -0.00746 -0.00662 -1.49194 D23 -0.33202 -0.00004 0.00000 0.05908 0.05952 -0.27250 D24 -2.31491 0.00101 0.00000 0.07051 0.06962 -2.24528 D25 1.86804 0.00046 0.00000 0.06295 0.06259 1.93063 D26 1.97889 -0.00005 0.00000 0.03932 0.03899 2.01788 D27 -0.34483 0.00012 0.00000 0.06566 0.06542 -0.27941 D28 0.00921 -0.00063 0.00000 -0.00689 -0.00648 0.00273 D29 2.97990 -0.00089 0.00000 -0.01400 -0.01406 2.96584 D30 -2.95059 -0.00017 0.00000 -0.00659 -0.00603 -2.95662 D31 0.02010 -0.00042 0.00000 -0.01370 -0.01361 0.00649 D32 0.06466 -0.00087 0.00000 -0.05252 -0.05267 0.01199 D33 -1.23826 -0.00108 0.00000 -0.07658 -0.07647 -1.31472 D34 2.33662 -0.00090 0.00000 -0.06723 -0.06750 2.26912 D35 -2.20917 0.00020 0.00000 -0.02518 -0.02515 -2.23432 D36 2.77110 -0.00001 0.00000 -0.04924 -0.04895 2.72215 D37 0.06279 0.00017 0.00000 -0.03989 -0.03998 0.02281 D38 1.36463 0.00010 0.00000 -0.03348 -0.03389 1.33074 D39 0.06171 -0.00011 0.00000 -0.05754 -0.05769 0.00402 D40 -2.64659 0.00007 0.00000 -0.04819 -0.04873 -2.69532 D41 0.15901 0.00001 0.00000 -0.03031 -0.03030 0.12871 D42 -1.98231 -0.00020 0.00000 -0.00243 -0.00193 -1.98425 D43 1.55827 0.00050 0.00000 0.01328 0.01377 1.57204 Item Value Threshold Converged? Maximum Force 0.003152 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.174539 0.001800 NO RMS Displacement 0.037592 0.001200 NO Predicted change in Energy=-4.657096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181749 0.367796 -0.316810 2 1 0 -4.245425 0.340773 -0.510789 3 1 0 -2.860303 1.270236 0.194741 4 6 0 -0.364678 0.469501 -0.225752 5 1 0 -0.772506 1.342373 0.276243 6 1 0 0.709864 0.514241 -0.349926 7 6 0 -1.026490 -0.742054 -0.238729 8 1 0 -0.470660 -1.666980 -0.389148 9 6 0 -2.436083 -0.792162 -0.282678 10 1 0 -2.914067 -1.755442 -0.459289 11 6 0 -2.419923 1.227995 -2.107481 12 1 0 -2.908574 0.461268 -2.696001 13 1 0 -3.030511 2.102744 -1.928415 14 6 0 -1.041620 1.294229 -2.040308 15 1 0 -0.543209 2.225125 -1.802690 16 1 0 -0.427900 0.592081 -2.593012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081557 0.000000 3 H 1.086007 1.811143 0.000000 4 C 2.820376 3.893329 2.654456 0.000000 5 H 2.665701 3.699160 2.090632 1.086383 0.000000 6 H 3.894508 4.960933 3.689754 1.082618 1.809782 7 C 2.425490 3.407062 2.756824 1.380590 2.162069 8 H 3.390509 4.277233 3.831261 2.145340 3.096783 9 C 1.379378 2.146926 2.159022 2.426057 2.763354 10 H 2.144783 2.483805 3.096026 3.391798 3.837154 11 C 2.127633 2.582449 2.344343 2.887949 2.899863 12 H 2.396645 2.564535 3.002191 3.545928 3.764753 13 H 2.372801 2.567142 2.286883 3.559945 3.246116 14 C 2.899805 3.675986 2.881602 2.105003 2.332627 15 H 3.552379 4.350424 3.204757 2.366606 2.270196 16 H 3.579815 4.355721 3.761389 2.371274 2.985685 6 7 8 9 10 6 H 0.000000 7 C 2.146058 0.000000 8 H 2.480505 1.089524 0.000000 9 C 3.407080 1.411168 2.153958 0.000000 10 H 4.277417 2.153729 2.446014 1.089756 0.000000 11 C 3.659783 3.052045 3.890139 2.722353 3.444069 12 H 4.312768 3.320905 3.974222 2.760157 3.149082 13 H 4.359515 3.868335 4.809678 3.382643 4.130072 14 C 2.556064 2.718889 3.438180 3.063792 3.912310 15 H 2.570572 3.388759 4.141480 3.872652 4.823962 16 H 2.516346 2.771438 3.156296 3.359550 4.030467 11 12 13 14 15 11 C 0.000000 12 H 1.083054 0.000000 13 H 1.081696 1.816177 0.000000 14 C 1.381528 2.146922 2.149862 0.000000 15 H 2.146909 3.082880 2.493482 1.082333 0.000000 16 H 2.146692 2.486255 3.081781 1.084041 1.817894 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464708 1.388484 0.512731 2 1 0 -0.413122 2.463508 0.405823 3 1 0 -0.124515 1.035487 1.481789 4 6 0 -0.294954 -1.426768 0.504861 5 1 0 -0.010520 -1.052033 1.484095 6 1 0 -0.118996 -2.488669 0.388824 7 6 0 -1.217341 -0.773741 -0.288100 8 1 0 -1.768347 -1.322742 -1.051023 9 6 0 -1.302789 0.634827 -0.282445 10 1 0 -1.921709 1.118423 -1.037853 11 6 0 1.416218 0.768599 -0.264882 12 1 0 1.218708 1.294979 -1.190582 13 1 0 1.907891 1.369730 0.488090 14 6 0 1.496229 -0.610402 -0.240961 15 1 0 2.051361 -1.119150 0.536501 16 1 0 1.383319 -1.185534 -1.152893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3999809 3.8569291 2.4519267 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9952598206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.001314 0.000001 0.016959 Ang= -1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112896862417 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204537 0.000237474 -0.000096283 2 1 -0.000022074 0.000028603 -0.000131047 3 1 0.000001427 -0.000215429 -0.000531227 4 6 0.000605843 0.000007067 0.000362508 5 1 -0.000368437 -0.000532158 -0.000435449 6 1 -0.000044675 0.000004078 0.000029104 7 6 -0.000303719 0.000670357 -0.000168740 8 1 -0.000013027 -0.000012207 0.000041163 9 6 0.000219115 0.000158829 -0.000178622 10 1 0.000004472 0.000016092 -0.000093864 11 6 -0.000346486 -0.000324762 0.000455022 12 1 -0.000025370 -0.000251068 0.000353151 13 1 -0.000141837 0.000319586 0.000370874 14 6 0.000133019 -0.000341368 -0.000470104 15 1 0.000245791 0.000341372 0.000134021 16 1 -0.000148578 -0.000106466 0.000359494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670357 RMS 0.000283005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627668 RMS 0.000204289 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06581 0.00230 0.00608 0.00975 0.01277 Eigenvalues --- 0.01655 0.01743 0.01920 0.02106 0.02240 Eigenvalues --- 0.02362 0.02589 0.02984 0.03576 0.04336 Eigenvalues --- 0.04972 0.05443 0.05646 0.06351 0.07157 Eigenvalues --- 0.07491 0.08540 0.10105 0.11368 0.11462 Eigenvalues --- 0.11764 0.13383 0.16753 0.19529 0.21767 Eigenvalues --- 0.24522 0.25105 0.25923 0.26650 0.26985 Eigenvalues --- 0.27391 0.28047 0.28883 0.38049 0.69812 Eigenvalues --- 0.72011 0.78662 Eigenvectors required to have negative eigenvalues: D36 D40 D35 D7 A4 1 0.26125 -0.25544 0.25423 0.23398 0.22954 D18 A8 A20 A12 D34 1 -0.20462 -0.19380 -0.19138 0.18933 -0.18681 RFO step: Lambda0=8.300814129D-07 Lambda=-1.02582382D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02330684 RMS(Int)= 0.00038590 Iteration 2 RMS(Cart)= 0.00040971 RMS(Int)= 0.00014264 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04385 0.00004 0.00000 0.00065 0.00065 2.04449 R2 2.05226 -0.00023 0.00000 -0.00203 -0.00204 2.05022 R3 2.60665 -0.00019 0.00000 -0.00008 -0.00009 2.60655 R4 4.43017 -0.00057 0.00000 -0.02217 -0.02236 4.40780 R5 4.32158 -0.00040 0.00000 -0.03971 -0.03956 4.28202 R6 2.05297 -0.00042 0.00000 -0.00761 -0.00763 2.04534 R7 2.04585 -0.00005 0.00000 -0.00096 -0.00096 2.04489 R8 2.60894 -0.00055 0.00000 -0.00130 -0.00129 2.60765 R9 4.48106 -0.00021 0.00000 -0.00184 -0.00173 4.47933 R10 4.40803 -0.00020 0.00000 -0.01706 -0.01736 4.39067 R11 4.29005 0.00013 0.00000 0.00368 0.00380 4.29385 R12 2.05890 0.00000 0.00000 0.00083 0.00083 2.05973 R13 2.66672 -0.00027 0.00000 -0.00178 -0.00178 2.66494 R14 2.05934 0.00000 0.00000 0.00033 0.00033 2.05967 R15 2.04668 0.00000 0.00000 -0.00002 -0.00002 2.04666 R16 2.04411 0.00049 0.00000 0.00313 0.00322 2.04733 R17 2.61071 0.00037 0.00000 0.00084 0.00085 2.61155 R18 2.04531 0.00043 0.00000 0.00738 0.00754 2.05286 R19 2.04854 -0.00013 0.00000 -0.00250 -0.00247 2.04607 A1 1.97832 0.00006 0.00000 0.00288 0.00282 1.98114 A2 2.11189 0.00004 0.00000 0.00065 0.00069 2.11258 A3 2.12601 -0.00011 0.00000 -0.00010 -0.00010 2.12591 A4 1.13520 -0.00063 0.00000 0.00327 0.00326 1.13846 A5 1.41330 -0.00038 0.00000 0.01979 0.01975 1.43306 A6 1.97403 0.00002 0.00000 0.00498 0.00496 1.97899 A7 2.12879 -0.00001 0.00000 -0.00677 -0.00687 2.12191 A8 1.99298 0.00013 0.00000 -0.00453 -0.00498 1.98800 A9 2.10712 0.00008 0.00000 0.00283 0.00296 2.11008 A10 1.48050 0.00013 0.00000 0.02560 0.02570 1.50619 A11 1.59400 -0.00043 0.00000 -0.01928 -0.01928 1.57472 A12 1.12390 -0.00005 0.00000 0.01010 0.00996 1.13386 A13 1.42160 -0.00005 0.00000 -0.00495 -0.00545 1.41615 A14 2.09639 -0.00005 0.00000 -0.00050 -0.00040 2.09600 A15 2.10632 0.00008 0.00000 0.00164 0.00147 2.10778 A16 2.06593 -0.00004 0.00000 -0.00118 -0.00112 2.06481 A17 2.10701 0.00008 0.00000 0.00081 0.00060 2.10762 A18 2.09695 -0.00002 0.00000 -0.00048 -0.00039 2.09657 A19 2.06526 -0.00005 0.00000 -0.00033 -0.00024 2.06502 A20 2.05063 -0.00032 0.00000 -0.01584 -0.01571 2.03492 A21 1.71004 0.00019 0.00000 0.01898 0.01868 1.72872 A22 1.99080 0.00019 0.00000 0.00540 0.00530 1.99610 A23 2.10655 0.00008 0.00000 0.00083 0.00089 2.10743 A24 2.11336 -0.00026 0.00000 -0.00497 -0.00487 2.10849 A25 1.73592 -0.00028 0.00000 -0.02042 -0.02056 1.71536 A26 2.04249 -0.00001 0.00000 0.00295 0.00275 2.04524 A27 2.10753 -0.00002 0.00000 0.00597 0.00595 2.11348 A28 2.10479 0.00022 0.00000 -0.00152 -0.00155 2.10324 A29 1.99141 -0.00014 0.00000 0.00178 0.00176 1.99317 A30 1.09233 -0.00005 0.00000 0.00340 0.00305 1.09539 D1 -1.78311 0.00002 0.00000 0.01438 0.01441 -1.76870 D2 -1.38394 0.00012 0.00000 0.00552 0.00524 -1.37869 D3 1.74037 0.00002 0.00000 0.00486 0.00480 1.74517 D4 2.13954 0.00011 0.00000 -0.00401 -0.00437 2.13518 D5 2.96744 -0.00001 0.00000 -0.00306 -0.00325 2.96419 D6 0.00756 -0.00007 0.00000 -0.00303 -0.00307 0.00450 D7 -0.58476 -0.00001 0.00000 0.00763 0.00750 -0.57727 D8 2.73854 -0.00007 0.00000 0.00766 0.00769 2.74623 D9 0.23039 0.00000 0.00000 0.03696 0.03688 0.26727 D10 -2.05331 -0.00005 0.00000 0.03059 0.03075 -2.02255 D11 1.77848 0.00017 0.00000 0.00750 0.00739 1.78587 D12 1.39059 0.00001 0.00000 -0.00852 -0.00834 1.38225 D13 -1.76292 0.00043 0.00000 0.01111 0.01103 -1.75189 D14 -2.15081 0.00027 0.00000 -0.00491 -0.00469 -2.15551 D15 0.12344 -0.00006 0.00000 -0.02332 -0.02337 0.10007 D16 -0.26446 -0.00022 0.00000 -0.03933 -0.03910 -0.30356 D17 -2.72729 -0.00020 0.00000 -0.00546 -0.00543 -2.73272 D18 0.59972 -0.00010 0.00000 -0.00514 -0.00503 0.59469 D19 -0.01529 0.00006 0.00000 -0.00135 -0.00131 -0.01661 D20 -2.97147 0.00016 0.00000 -0.00102 -0.00091 -2.97238 D21 1.46423 -0.00005 0.00000 0.01689 0.01700 1.48124 D22 -1.49194 0.00006 0.00000 0.01722 0.01741 -1.47453 D23 -0.27250 0.00012 0.00000 0.05240 0.05226 -0.22024 D24 -2.24528 0.00002 0.00000 0.03582 0.03570 -2.20958 D25 1.93063 -0.00010 0.00000 0.03190 0.03194 1.96257 D26 2.01788 0.00020 0.00000 0.03572 0.03571 2.05358 D27 -0.27941 0.00014 0.00000 0.05267 0.05271 -0.22671 D28 0.00273 -0.00027 0.00000 -0.02131 -0.02121 -0.01848 D29 2.96584 -0.00021 0.00000 -0.02135 -0.02141 2.94443 D30 -2.95662 -0.00017 0.00000 -0.02105 -0.02088 -2.97750 D31 0.00649 -0.00010 0.00000 -0.02110 -0.02108 -0.01459 D32 0.01199 -0.00003 0.00000 -0.02612 -0.02611 -0.01411 D33 -1.31472 0.00000 0.00000 -0.02473 -0.02460 -1.33932 D34 2.26912 -0.00013 0.00000 -0.04157 -0.04164 2.22748 D35 -2.23432 0.00018 0.00000 -0.02209 -0.02207 -2.25639 D36 2.72215 0.00021 0.00000 -0.02070 -0.02057 2.70158 D37 0.02281 0.00008 0.00000 -0.03754 -0.03761 -0.01480 D38 1.33074 0.00010 0.00000 -0.02686 -0.02698 1.30376 D39 0.00402 0.00013 0.00000 -0.02547 -0.02548 -0.02145 D40 -2.69532 0.00000 0.00000 -0.04231 -0.04251 -2.73783 D41 0.12871 -0.00008 0.00000 -0.02379 -0.02393 0.10478 D42 -1.98425 0.00013 0.00000 0.00538 0.00550 -1.97875 D43 1.57204 -0.00002 0.00000 -0.01150 -0.01152 1.56052 Item Value Threshold Converged? Maximum Force 0.000628 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.077730 0.001800 NO RMS Displacement 0.023298 0.001200 NO Predicted change in Energy=-5.307447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181903 0.358595 -0.323597 2 1 0 -4.242800 0.326302 -0.533260 3 1 0 -2.870194 1.259891 0.193676 4 6 0 -0.364598 0.477806 -0.223557 5 1 0 -0.789327 1.348587 0.258956 6 1 0 0.710659 0.529370 -0.333668 7 6 0 -1.020176 -0.736412 -0.230185 8 1 0 -0.457612 -1.660493 -0.362882 9 6 0 -2.427828 -0.795903 -0.291125 10 1 0 -2.896714 -1.761079 -0.482258 11 6 0 -2.425388 1.243709 -2.095971 12 1 0 -2.939481 0.493769 -2.684430 13 1 0 -3.011652 2.131879 -1.892985 14 6 0 -1.044702 1.281063 -2.049422 15 1 0 -0.515575 2.203693 -1.828334 16 1 0 -0.456542 0.550948 -2.591001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081899 0.000000 3 H 1.084928 1.812201 0.000000 4 C 2.821600 3.893498 2.657773 0.000000 5 H 2.654030 3.687703 2.083780 1.082346 0.000000 6 H 3.896319 4.961636 3.692460 1.082109 1.808943 7 C 2.425041 3.406834 2.754533 1.379910 2.154013 8 H 3.391168 4.278321 3.828702 2.144851 3.090515 9 C 1.379329 2.147580 2.158011 2.425658 2.754290 10 H 2.144649 2.484292 3.095779 3.389858 3.828903 11 C 2.120626 2.566455 2.332509 2.887802 2.869386 12 H 2.377094 2.520757 2.979134 3.561765 3.743981 13 H 2.374132 2.573847 2.265950 3.539752 3.191102 14 C 2.897766 3.665808 2.892120 2.107498 2.323442 15 H 3.574622 4.369670 3.243997 2.361523 2.272207 16 H 3.550453 4.315149 3.752698 2.370357 2.978125 6 7 8 9 10 6 H 0.000000 7 C 2.146789 0.000000 8 H 2.482179 1.089960 0.000000 9 C 3.407089 1.410225 2.152769 0.000000 10 H 4.275672 2.152876 2.444092 1.089931 0.000000 11 C 3.667531 3.062133 3.912816 2.723508 3.443104 12 H 4.341758 3.349685 4.023692 2.766397 3.152098 13 H 4.342247 3.867554 4.821454 3.388026 4.142280 14 C 2.567128 2.716694 3.441198 3.052611 3.891089 15 H 2.557545 3.384216 4.133140 3.875216 4.816757 16 H 2.541333 2.747441 3.139265 3.315027 3.968211 11 12 13 14 15 11 C 0.000000 12 H 1.083045 0.000000 13 H 1.083400 1.820714 0.000000 14 C 1.381975 2.147849 2.148780 0.000000 15 H 2.154201 3.087403 2.497946 1.086325 0.000000 16 H 2.145070 2.485354 3.084665 1.082731 1.821184 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392379 1.411231 0.505692 2 1 0 -0.277724 2.480339 0.385828 3 1 0 -0.073884 1.048008 1.477133 4 6 0 -0.364470 -1.410228 0.509460 5 1 0 -0.046993 -1.035596 1.473998 6 1 0 -0.249444 -2.481177 0.405547 7 6 0 -1.259091 -0.713977 -0.277330 8 1 0 -1.851247 -1.238823 -1.026931 9 6 0 -1.265603 0.696198 -0.287249 10 1 0 -1.851400 1.205134 -1.052609 11 6 0 1.457608 0.698570 -0.247113 12 1 0 1.298413 1.261665 -1.158467 13 1 0 1.975815 1.245413 0.531462 14 6 0 1.457383 -0.683333 -0.261268 15 1 0 1.991712 -1.252207 0.494361 16 1 0 1.284075 -1.223522 -1.183476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4032081 3.8641372 2.4527775 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0498913589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999668 -0.000577 -0.000921 0.025735 Ang= -2.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112904647017 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101277 0.000177475 -0.000902026 2 1 -0.000038245 -0.000093493 0.000424553 3 1 -0.000055291 0.000100613 0.000314113 4 6 0.000506025 -0.000931650 0.000474562 5 1 -0.000483183 0.001572425 0.000852986 6 1 -0.000005848 0.000017244 -0.000216081 7 6 0.000720835 -0.000756999 -0.000652007 8 1 -0.000004313 0.000056811 -0.000106705 9 6 -0.000801917 -0.000042583 0.000141979 10 1 -0.000009959 0.000022988 0.000199715 11 6 0.000549836 0.000528574 0.000504955 12 1 0.000035034 0.000012200 0.000090547 13 1 0.000091714 -0.000278948 -0.000416012 14 6 0.000419210 0.000896154 0.000359570 15 1 -0.001146054 -0.001342780 -0.000424209 16 1 0.000323433 0.000061968 -0.000645941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572425 RMS 0.000545078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001572670 RMS 0.000297468 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06507 0.00266 0.00707 0.00923 0.01270 Eigenvalues --- 0.01656 0.01899 0.01925 0.02119 0.02224 Eigenvalues --- 0.02348 0.02585 0.02975 0.03617 0.04309 Eigenvalues --- 0.05038 0.05476 0.05666 0.06366 0.07147 Eigenvalues --- 0.07496 0.08563 0.10090 0.11360 0.11447 Eigenvalues --- 0.11765 0.13390 0.16823 0.19276 0.21896 Eigenvalues --- 0.24503 0.25111 0.25850 0.26641 0.26975 Eigenvalues --- 0.27391 0.28045 0.28793 0.38041 0.69813 Eigenvalues --- 0.71994 0.78625 Eigenvectors required to have negative eigenvalues: D36 D35 D40 D7 A4 1 0.26002 0.25580 -0.25530 0.23522 0.22740 D18 A20 A8 D34 A12 1 -0.20356 -0.19556 -0.19025 -0.18900 0.18682 RFO step: Lambda0=2.220287129D-07 Lambda=-8.53886874D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00872570 RMS(Int)= 0.00004976 Iteration 2 RMS(Cart)= 0.00005124 RMS(Int)= 0.00001822 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04449 -0.00004 0.00000 0.00002 0.00002 2.04451 R2 2.05022 0.00027 0.00000 0.00146 0.00146 2.05168 R3 2.60655 0.00018 0.00000 -0.00005 -0.00006 2.60649 R4 4.40780 -0.00005 0.00000 0.00045 0.00045 4.40825 R5 4.28202 0.00007 0.00000 0.00747 0.00748 4.28950 R6 2.04534 0.00149 0.00000 0.00712 0.00712 2.05245 R7 2.04489 0.00002 0.00000 0.00018 0.00018 2.04507 R8 2.60765 0.00052 0.00000 0.00014 0.00014 2.60779 R9 4.47933 0.00010 0.00000 0.00210 0.00210 4.48142 R10 4.39067 0.00035 0.00000 0.00650 0.00647 4.39714 R11 4.29385 -0.00001 0.00000 -0.00427 -0.00424 4.28961 R12 2.05973 -0.00004 0.00000 -0.00078 -0.00078 2.05895 R13 2.66494 0.00082 0.00000 0.00187 0.00186 2.66680 R14 2.05967 -0.00005 0.00000 -0.00030 -0.00030 2.05937 R15 2.04666 -0.00007 0.00000 0.00029 0.00029 2.04695 R16 2.04733 -0.00031 0.00000 -0.00148 -0.00147 2.04586 R17 2.61155 -0.00052 0.00000 -0.00011 -0.00010 2.61145 R18 2.05286 -0.00157 0.00000 -0.00748 -0.00746 2.04539 R19 2.04607 0.00037 0.00000 -0.00038 -0.00037 2.04569 A1 1.98114 -0.00015 0.00000 -0.00378 -0.00379 1.97735 A2 2.11258 -0.00005 0.00000 -0.00251 -0.00251 2.11007 A3 2.12591 0.00014 0.00000 0.00289 0.00286 2.12877 A4 1.13846 0.00009 0.00000 -0.00039 -0.00038 1.13808 A5 1.43306 -0.00006 0.00000 -0.00387 -0.00386 1.42920 A6 1.97899 0.00001 0.00000 -0.00268 -0.00270 1.97629 A7 2.12191 0.00013 0.00000 0.00648 0.00647 2.12838 A8 1.98800 -0.00013 0.00000 0.00054 0.00049 1.98849 A9 2.11008 -0.00004 0.00000 -0.00020 -0.00021 2.10987 A10 1.50619 -0.00016 0.00000 -0.01079 -0.01078 1.49542 A11 1.57472 0.00002 0.00000 0.00019 0.00020 1.57492 A12 1.13386 -0.00013 0.00000 -0.00355 -0.00356 1.13031 A13 1.41615 -0.00030 0.00000 0.00174 0.00166 1.41782 A14 2.09600 0.00017 0.00000 0.00109 0.00110 2.09710 A15 2.10778 -0.00035 0.00000 -0.00172 -0.00176 2.10602 A16 2.06481 0.00019 0.00000 0.00145 0.00146 2.06627 A17 2.10762 -0.00001 0.00000 0.00072 0.00068 2.10829 A18 2.09657 -0.00002 0.00000 -0.00049 -0.00047 2.09610 A19 2.06502 0.00004 0.00000 -0.00022 -0.00019 2.06482 A20 2.03492 -0.00008 0.00000 0.00333 0.00335 2.03827 A21 1.72872 0.00012 0.00000 -0.00258 -0.00260 1.72612 A22 1.99610 -0.00016 0.00000 -0.00301 -0.00302 1.99308 A23 2.10743 -0.00005 0.00000 -0.00015 -0.00015 2.10728 A24 2.10849 0.00018 0.00000 0.00167 0.00168 2.11018 A25 1.71536 -0.00013 0.00000 0.00384 0.00384 1.71920 A26 2.04524 0.00022 0.00000 0.00126 0.00122 2.04646 A27 2.11348 -0.00027 0.00000 -0.00649 -0.00649 2.10700 A28 2.10324 0.00008 0.00000 0.00312 0.00311 2.10635 A29 1.99317 0.00012 0.00000 0.00166 0.00166 1.99483 A30 1.09539 0.00002 0.00000 -0.00148 -0.00151 1.09387 D1 -1.76870 -0.00026 0.00000 -0.01265 -0.01266 -1.78136 D2 -1.37869 -0.00024 0.00000 -0.01049 -0.01051 -1.38921 D3 1.74517 -0.00005 0.00000 -0.00247 -0.00248 1.74268 D4 2.13518 -0.00003 0.00000 -0.00031 -0.00034 2.13484 D5 2.96419 0.00015 0.00000 0.00388 0.00386 2.96805 D6 0.00450 0.00012 0.00000 0.00378 0.00377 0.00827 D7 -0.57727 -0.00009 0.00000 -0.00720 -0.00721 -0.58448 D8 2.74623 -0.00012 0.00000 -0.00730 -0.00730 2.73893 D9 0.26727 -0.00015 0.00000 -0.00648 -0.00648 0.26079 D10 -2.02255 -0.00013 0.00000 -0.00637 -0.00636 -2.02891 D11 1.78587 -0.00022 0.00000 -0.00635 -0.00636 1.77951 D12 1.38225 0.00014 0.00000 0.00018 0.00021 1.38246 D13 -1.75189 0.00003 0.00000 0.00283 0.00282 -1.74906 D14 -2.15551 0.00039 0.00000 0.00936 0.00939 -2.14612 D15 0.10007 0.00004 0.00000 0.00764 0.00762 0.10768 D16 -0.30356 0.00040 0.00000 0.01417 0.01419 -0.28937 D17 -2.73272 -0.00013 0.00000 -0.00675 -0.00676 -2.73948 D18 0.59469 -0.00025 0.00000 -0.01203 -0.01203 0.58266 D19 -0.01661 0.00015 0.00000 0.00272 0.00273 -0.01388 D20 -2.97238 0.00002 0.00000 -0.00256 -0.00254 -2.97492 D21 1.48124 -0.00003 0.00000 -0.00973 -0.00971 1.47153 D22 -1.47453 -0.00015 0.00000 -0.01501 -0.01498 -1.48952 D23 -0.22024 -0.00005 0.00000 -0.01720 -0.01720 -0.23744 D24 -2.20958 0.00003 0.00000 -0.00939 -0.00939 -2.21897 D25 1.96257 0.00007 0.00000 -0.00955 -0.00957 1.95300 D26 2.05358 0.00005 0.00000 -0.00989 -0.00989 2.04369 D27 -0.22671 -0.00009 0.00000 -0.01779 -0.01780 -0.24450 D28 -0.01848 0.00021 0.00000 0.01909 0.01909 0.00062 D29 2.94443 0.00024 0.00000 0.01916 0.01915 2.96358 D30 -2.97750 0.00010 0.00000 0.01393 0.01394 -2.96355 D31 -0.01459 0.00012 0.00000 0.01400 0.01400 -0.00059 D32 -0.01411 -0.00013 0.00000 0.00704 0.00704 -0.00707 D33 -1.33932 -0.00005 0.00000 0.00978 0.00979 -1.32953 D34 2.22748 0.00011 0.00000 0.01409 0.01409 2.24157 D35 -2.25639 -0.00010 0.00000 0.00494 0.00494 -2.25145 D36 2.70158 -0.00001 0.00000 0.00768 0.00770 2.70928 D37 -0.01480 0.00014 0.00000 0.01199 0.01199 -0.00281 D38 1.30376 0.00003 0.00000 0.00981 0.00980 1.31356 D39 -0.02145 0.00012 0.00000 0.01255 0.01256 -0.00889 D40 -2.73783 0.00027 0.00000 0.01686 0.01685 -2.72098 D41 0.10478 0.00011 0.00000 0.00833 0.00834 0.11312 D42 -1.97875 0.00001 0.00000 -0.00145 -0.00144 -1.98019 D43 1.56052 0.00024 0.00000 0.00451 0.00451 1.56503 Item Value Threshold Converged? Maximum Force 0.001573 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.036175 0.001800 NO RMS Displacement 0.008726 0.001200 NO Predicted change in Energy=-4.278860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.182165 0.362094 -0.322974 2 1 0 -4.245161 0.328088 -0.521476 3 1 0 -2.870111 1.266026 0.191103 4 6 0 -0.365030 0.475174 -0.221441 5 1 0 -0.786220 1.349686 0.265863 6 1 0 0.709708 0.527115 -0.337214 7 6 0 -1.021491 -0.738553 -0.238171 8 1 0 -0.461242 -1.661885 -0.382025 9 6 0 -2.430709 -0.794018 -0.288602 10 1 0 -2.903711 -1.758855 -0.470154 11 6 0 -2.421685 1.238130 -2.097968 12 1 0 -2.929439 0.483071 -2.685670 13 1 0 -3.014306 2.123503 -1.905660 14 6 0 -1.041464 1.282799 -2.045993 15 1 0 -0.526273 2.207404 -1.819675 16 1 0 -0.444535 0.561945 -2.589986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081907 0.000000 3 H 1.085700 1.810597 0.000000 4 C 2.821231 3.894493 2.659148 0.000000 5 H 2.657559 3.691591 2.086909 1.086112 0.000000 6 H 3.895396 4.962287 3.693266 1.082203 1.810560 7 C 2.426340 3.407350 2.760436 1.379983 2.161052 8 H 3.391666 4.277556 3.834552 2.145243 3.097569 9 C 1.379298 2.146064 2.160317 2.425364 2.758123 10 H 2.144207 2.481422 3.096497 3.390818 3.832560 11 C 2.120466 2.576542 2.332747 2.886743 2.876611 12 H 2.379252 2.537495 2.982005 3.556498 3.749128 13 H 2.373949 2.579629 2.269906 3.545736 3.206037 14 C 2.898119 3.674140 2.889434 2.106848 2.326866 15 H 3.563572 4.364319 3.228467 2.362409 2.269961 16 H 3.560042 4.333380 3.756807 2.371467 2.982140 6 7 8 9 10 6 H 0.000000 7 C 2.146806 0.000000 8 H 2.482913 1.089548 0.000000 9 C 3.407341 1.411211 2.154233 0.000000 10 H 4.277865 2.153506 2.445981 1.089772 0.000000 11 C 3.662160 3.053958 3.898446 2.720939 3.444422 12 H 4.331348 3.335098 3.999952 2.761453 3.152048 13 H 4.344739 3.865643 4.813394 3.386354 4.140726 14 C 2.560778 2.711914 3.431706 3.054765 3.899089 15 H 2.559045 3.380097 4.128253 3.870348 4.817119 16 H 2.531496 2.748673 3.133814 3.328647 3.990908 11 12 13 14 15 11 C 0.000000 12 H 1.083199 0.000000 13 H 1.082621 1.818415 0.000000 14 C 1.381922 2.147836 2.149089 0.000000 15 H 2.146981 3.081960 2.490931 1.082376 0.000000 16 H 2.146725 2.487996 3.083908 1.082535 1.818680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427327 1.401523 0.506652 2 1 0 -0.349774 2.474578 0.392369 3 1 0 -0.095442 1.048125 1.478098 4 6 0 -0.330404 -1.418038 0.511711 5 1 0 -0.023505 -1.037541 1.481594 6 1 0 -0.183021 -2.484890 0.405553 7 6 0 -1.235815 -0.745413 -0.283373 8 1 0 -1.805744 -1.283917 -1.039885 9 6 0 -1.283726 0.664984 -0.284898 10 1 0 -1.888918 1.160647 -1.043623 11 6 0 1.436171 0.733177 -0.252993 12 1 0 1.258234 1.284180 -1.168446 13 1 0 1.944507 1.301707 0.515405 14 6 0 1.474220 -0.648218 -0.256092 15 1 0 2.020776 -1.188040 0.506407 16 1 0 1.324172 -1.202937 -1.173509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991319 3.8683921 2.4556239 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0539348559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.000600 0.000152 -0.012823 Ang= 1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112869875835 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076594 0.000466391 -0.000090781 2 1 -0.000015800 0.000064052 -0.000054806 3 1 0.000125374 -0.000283035 -0.000031297 4 6 0.000281383 0.000321504 -0.000063248 5 1 -0.000067543 -0.000452778 0.000181475 6 1 0.000026903 -0.000050779 0.000058509 7 6 -0.000416885 0.000167032 0.000403586 8 1 -0.000021931 0.000004515 -0.000009197 9 6 0.000350700 -0.000209557 -0.000086501 10 1 0.000006803 -0.000018391 -0.000040649 11 6 -0.000243444 -0.000239022 0.000023323 12 1 0.000066227 -0.000052704 0.000082587 13 1 -0.000013222 0.000019938 -0.000037534 14 6 -0.000523529 0.000129260 0.000200622 15 1 0.000329791 0.000305536 -0.000068560 16 1 0.000191768 -0.000171964 -0.000467527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523529 RMS 0.000217411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343838 RMS 0.000103097 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06393 0.00022 0.00809 0.00914 0.01287 Eigenvalues --- 0.01656 0.01879 0.02002 0.02173 0.02292 Eigenvalues --- 0.02396 0.02665 0.02985 0.03584 0.04297 Eigenvalues --- 0.05199 0.05518 0.05688 0.06481 0.07124 Eigenvalues --- 0.07503 0.08539 0.10116 0.11381 0.11447 Eigenvalues --- 0.11769 0.13369 0.17124 0.18967 0.21925 Eigenvalues --- 0.24500 0.25058 0.25775 0.26640 0.26964 Eigenvalues --- 0.27391 0.28050 0.28720 0.38144 0.69834 Eigenvalues --- 0.71929 0.78617 Eigenvectors required to have negative eigenvalues: D35 D36 D40 D7 A4 1 0.25858 0.25782 -0.25581 0.24106 0.22624 A20 D18 D34 A8 R9 1 -0.19860 -0.19429 -0.18884 -0.18680 0.18467 RFO step: Lambda0=1.251329977D-07 Lambda=-7.11058056D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05826677 RMS(Int)= 0.00284404 Iteration 2 RMS(Cart)= 0.00273655 RMS(Int)= 0.00088355 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00088355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04451 0.00002 0.00000 0.00088 0.00088 2.04539 R2 2.05168 -0.00026 0.00000 -0.00470 -0.00489 2.04679 R3 2.60649 0.00017 0.00000 0.00532 0.00532 2.61181 R4 4.40825 -0.00011 0.00000 0.00613 0.00539 4.41365 R5 4.28950 -0.00004 0.00000 0.05945 0.06026 4.34976 R6 2.05245 -0.00022 0.00000 -0.01684 -0.01688 2.03558 R7 2.04507 0.00002 0.00000 0.00000 0.00000 2.04507 R8 2.60779 -0.00001 0.00000 -0.00189 -0.00183 2.60596 R9 4.48142 0.00024 0.00000 0.01397 0.01445 4.49588 R10 4.39714 0.00001 0.00000 -0.01140 -0.01253 4.38461 R11 4.28961 0.00017 0.00000 -0.10345 -0.10353 4.18607 R12 2.05895 -0.00001 0.00000 0.00176 0.00176 2.06071 R13 2.66680 -0.00027 0.00000 -0.00409 -0.00404 2.66277 R14 2.05937 0.00002 0.00000 0.00014 0.00014 2.05951 R15 2.04695 -0.00004 0.00000 0.00164 0.00164 2.04859 R16 2.04586 0.00001 0.00000 -0.00039 0.00007 2.04593 R17 2.61145 0.00008 0.00000 -0.00141 -0.00148 2.60998 R18 2.04539 0.00034 0.00000 0.01092 0.01180 2.05720 R19 2.04569 0.00034 0.00000 0.01055 0.01074 2.05644 A1 1.97735 0.00002 0.00000 0.00293 0.00240 1.97974 A2 2.11007 0.00008 0.00000 -0.00274 -0.00251 2.10756 A3 2.12877 -0.00012 0.00000 -0.00960 -0.00950 2.11927 A4 1.13808 -0.00015 0.00000 -0.02889 -0.02867 1.10942 A5 1.42920 -0.00016 0.00000 -0.06260 -0.06255 1.36665 A6 1.97629 0.00007 0.00000 0.00298 0.00210 1.97839 A7 2.12838 -0.00017 0.00000 0.00418 0.00453 2.13290 A8 1.98849 0.00008 0.00000 -0.03943 -0.04093 1.94756 A9 2.10987 0.00007 0.00000 -0.00092 -0.00044 2.10943 A10 1.49542 0.00004 0.00000 -0.03724 -0.03682 1.45860 A11 1.57492 -0.00002 0.00000 0.05454 0.05503 1.62995 A12 1.13031 0.00004 0.00000 0.03253 0.03107 1.16138 A13 1.41782 0.00002 0.00000 0.07074 0.06940 1.48721 A14 2.09710 -0.00005 0.00000 -0.00457 -0.00398 2.09312 A15 2.10602 0.00011 0.00000 0.00848 0.00748 2.11350 A16 2.06627 -0.00008 0.00000 -0.00589 -0.00565 2.06062 A17 2.10829 -0.00003 0.00000 -0.00224 -0.00343 2.10487 A18 2.09610 0.00004 0.00000 -0.00030 0.00020 2.09630 A19 2.06482 -0.00001 0.00000 0.00179 0.00227 2.06710 A20 2.03827 0.00001 0.00000 0.05594 0.05695 2.09522 A21 1.72612 -0.00005 0.00000 -0.04615 -0.04860 1.67752 A22 1.99308 0.00003 0.00000 0.00206 0.00122 1.99430 A23 2.10728 0.00005 0.00000 -0.00918 -0.00869 2.09859 A24 2.11018 -0.00008 0.00000 -0.00485 -0.00467 2.10551 A25 1.71920 0.00002 0.00000 0.05689 0.05500 1.77420 A26 2.04646 -0.00004 0.00000 -0.03807 -0.03838 2.00808 A27 2.10700 0.00015 0.00000 0.01182 0.01180 2.11879 A28 2.10635 -0.00004 0.00000 -0.00162 -0.00045 2.10589 A29 1.99483 -0.00012 0.00000 -0.00114 -0.00219 1.99264 A30 1.09387 -0.00007 0.00000 0.02124 0.01872 1.11259 D1 -1.78136 0.00005 0.00000 -0.00381 -0.00403 -1.78539 D2 -1.38921 0.00009 0.00000 0.02474 0.02326 -1.36595 D3 1.74268 0.00008 0.00000 0.02222 0.02152 1.76420 D4 2.13484 0.00012 0.00000 0.05077 0.04880 2.18364 D5 2.96805 0.00003 0.00000 -0.00480 -0.00621 2.96183 D6 0.00827 0.00000 0.00000 -0.00016 -0.00040 0.00788 D7 -0.58448 -0.00002 0.00000 -0.03173 -0.03273 -0.61721 D8 2.73893 -0.00004 0.00000 -0.02710 -0.02691 2.71202 D9 0.26079 -0.00013 0.00000 -0.10353 -0.10428 0.15652 D10 -2.02891 -0.00016 0.00000 -0.09071 -0.08916 -2.11807 D11 1.77951 0.00011 0.00000 -0.00972 -0.01011 1.76940 D12 1.38246 0.00001 0.00000 0.01646 0.01775 1.40020 D13 -1.74906 0.00006 0.00000 0.00682 0.00683 -1.74223 D14 -2.14612 -0.00004 0.00000 0.03299 0.03469 -2.11143 D15 0.10768 -0.00001 0.00000 0.05205 0.05122 0.15891 D16 -0.28937 -0.00011 0.00000 0.07822 0.07908 -0.21029 D17 -2.73948 0.00001 0.00000 -0.01944 -0.01920 -2.75868 D18 0.58266 0.00012 0.00000 -0.00605 -0.00511 0.57756 D19 -0.01388 -0.00005 0.00000 -0.00071 -0.00035 -0.01423 D20 -2.97492 0.00006 0.00000 0.01269 0.01374 -2.96118 D21 1.47153 -0.00001 0.00000 -0.01136 -0.01038 1.46115 D22 -1.48952 0.00009 0.00000 0.00203 0.00372 -1.48580 D23 -0.23744 0.00004 0.00000 -0.11569 -0.11491 -0.35235 D24 -2.21897 -0.00006 0.00000 -0.09780 -0.09875 -2.31773 D25 1.95300 -0.00013 0.00000 -0.09371 -0.09404 1.85896 D26 2.04369 0.00001 0.00000 -0.09954 -0.10015 1.94354 D27 -0.24450 0.00006 0.00000 -0.11909 -0.11852 -0.36302 D28 0.00062 -0.00013 0.00000 0.03613 0.03691 0.03753 D29 2.96358 -0.00010 0.00000 0.03137 0.03099 2.99457 D30 -2.96355 -0.00003 0.00000 0.04919 0.05061 -2.91294 D31 -0.00059 -0.00001 0.00000 0.04443 0.04469 0.04410 D32 -0.00707 0.00008 0.00000 0.08339 0.08361 0.07654 D33 -1.32953 0.00001 0.00000 0.10581 0.10613 -1.22340 D34 2.24157 0.00003 0.00000 0.08141 0.08080 2.32237 D35 -2.25145 0.00008 0.00000 0.05523 0.05571 -2.19574 D36 2.70928 0.00001 0.00000 0.07764 0.07823 2.78751 D37 -0.00281 0.00003 0.00000 0.05324 0.05290 0.05009 D38 1.31356 0.00009 0.00000 0.08800 0.08759 1.40115 D39 -0.00889 0.00002 0.00000 0.11041 0.11011 0.10122 D40 -2.72098 0.00004 0.00000 0.08601 0.08478 -2.63620 D41 0.11312 -0.00004 0.00000 0.05343 0.05208 0.16520 D42 -1.98019 0.00000 0.00000 0.00739 0.00852 -1.97167 D43 1.56503 -0.00005 0.00000 -0.01858 -0.01834 1.54670 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.205201 0.001800 NO RMS Displacement 0.058143 0.001200 NO Predicted change in Energy=-5.356652D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168123 0.394813 -0.326798 2 1 0 -4.233725 0.377673 -0.515812 3 1 0 -2.835603 1.290354 0.183665 4 6 0 -0.345281 0.444166 -0.222822 5 1 0 -0.730973 1.321892 0.268255 6 1 0 0.726975 0.469533 -0.367000 7 6 0 -1.033162 -0.750923 -0.239217 8 1 0 -0.497298 -1.684747 -0.412330 9 6 0 -2.441635 -0.779532 -0.268827 10 1 0 -2.938151 -1.737658 -0.421243 11 6 0 -2.431275 1.192689 -2.114599 12 1 0 -2.864564 0.396056 -2.708602 13 1 0 -3.080492 2.047948 -1.976041 14 6 0 -1.059575 1.329035 -2.028582 15 1 0 -0.600796 2.269895 -1.729581 16 1 0 -0.400154 0.670532 -2.590508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082372 0.000000 3 H 1.083113 1.810248 0.000000 4 C 2.825187 3.900033 2.661384 0.000000 5 H 2.674558 3.711547 2.106565 1.077180 0.000000 6 H 3.896022 4.963782 3.697153 1.082204 1.804350 7 C 2.424549 3.404973 2.755800 1.379017 2.155321 8 H 3.386029 4.269095 3.830680 2.142731 3.091550 9 C 1.382111 2.147489 2.155084 2.427808 2.762391 10 H 2.146914 2.482354 3.089545 3.394511 3.835086 11 C 2.091838 2.543462 2.335602 2.913842 2.930138 12 H 2.401071 2.585201 3.027509 3.539520 3.777705 13 H 2.336780 2.500407 2.301793 3.623158 3.329304 14 C 2.866149 3.642635 2.837218 2.134005 2.320235 15 H 3.474895 4.272225 3.100705 2.380944 2.215175 16 H 3.586371 4.368798 3.743211 2.379115 2.950633 6 7 8 9 10 6 H 0.000000 7 C 2.145675 0.000000 8 H 2.478270 1.090480 0.000000 9 C 3.407329 1.409075 2.149524 0.000000 10 H 4.278759 2.153082 2.441443 1.089846 0.000000 11 C 3.681250 3.041284 3.862335 2.701229 3.422180 12 H 4.288082 3.281380 3.899558 2.741054 3.128923 13 H 4.424615 3.878376 4.801157 3.364129 4.094933 14 C 2.586766 2.743857 3.465734 3.074553 3.939186 15 H 2.619333 3.396095 4.169539 3.849869 4.820317 16 H 2.500962 2.819540 3.209554 3.414752 4.116615 11 12 13 14 15 11 C 0.000000 12 H 1.084068 0.000000 13 H 1.082659 1.819895 0.000000 14 C 1.381140 2.142629 2.145624 0.000000 15 H 2.158532 3.097482 2.501778 1.088622 0.000000 16 H 2.150486 2.482458 3.075558 1.088220 1.827406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286440 1.411956 0.527097 2 1 0 -0.115709 2.476768 0.434602 3 1 0 0.009291 1.010258 1.488510 4 6 0 -0.467582 -1.407064 0.482470 5 1 0 -0.134407 -1.091163 1.456902 6 1 0 -0.407341 -2.477431 0.334651 7 6 0 -1.298991 -0.630956 -0.297339 8 1 0 -1.896199 -1.093992 -1.083523 9 6 0 -1.226593 0.775798 -0.261349 10 1 0 -1.801852 1.343916 -0.992159 11 6 0 1.470306 0.626178 -0.292769 12 1 0 1.309001 1.121326 -1.243564 13 1 0 2.039043 1.208343 0.421214 14 6 0 1.440870 -0.752319 -0.212582 15 1 0 1.906299 -1.282254 0.616660 16 1 0 1.302451 -1.357334 -1.106461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4035025 3.8614683 2.4508033 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0217838768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999155 -0.003220 0.000095 0.040972 Ang= -4.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113247344707 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131283 -0.001343893 -0.000807596 2 1 -0.000142760 -0.000095501 0.000282855 3 1 0.000314171 0.001461859 0.000218497 4 6 0.001133623 -0.001726581 -0.002621265 5 1 -0.001479698 0.002668746 0.002487390 6 1 -0.000047946 -0.000035357 0.000006050 7 6 0.000901784 -0.000588246 -0.000896753 8 1 0.000136476 -0.000102196 0.000901493 9 6 -0.000786520 -0.000016800 -0.000706142 10 1 0.000068652 0.000188936 -0.000397718 11 6 -0.000488218 0.000961918 0.000845016 12 1 -0.000333311 0.000178700 0.000172976 13 1 -0.000672813 0.000197343 0.000319920 14 6 0.005016823 -0.000711927 0.000236497 15 1 -0.001998141 -0.002291943 -0.002115388 16 1 -0.001490838 0.001254942 0.002074169 ------------------------------------------------------------------- Cartesian Forces: Max 0.005016823 RMS 0.001337172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003030418 RMS 0.000671918 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06347 0.00262 0.00557 0.01031 0.01195 Eigenvalues --- 0.01657 0.01856 0.01983 0.02184 0.02309 Eigenvalues --- 0.02401 0.02692 0.02980 0.03546 0.04263 Eigenvalues --- 0.05079 0.05582 0.05730 0.06543 0.07119 Eigenvalues --- 0.07596 0.08462 0.10218 0.11357 0.11463 Eigenvalues --- 0.11749 0.13382 0.17529 0.18628 0.21938 Eigenvalues --- 0.24505 0.25038 0.25731 0.26637 0.26970 Eigenvalues --- 0.27393 0.28052 0.28668 0.38186 0.69858 Eigenvalues --- 0.71897 0.78709 Eigenvectors required to have negative eigenvalues: D40 D7 A4 D36 D35 1 0.27139 -0.26505 -0.24878 -0.24829 -0.24287 A20 A8 D8 D18 A12 1 0.20013 0.19859 -0.19553 0.19077 -0.19017 RFO step: Lambda0=7.197791731D-06 Lambda=-6.88154173D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04210067 RMS(Int)= 0.00146490 Iteration 2 RMS(Cart)= 0.00149220 RMS(Int)= 0.00046720 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00046720 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04539 0.00009 0.00000 -0.00075 -0.00075 2.04464 R2 2.04679 0.00190 0.00000 0.00591 0.00579 2.05258 R3 2.61181 0.00016 0.00000 -0.00395 -0.00397 2.60784 R4 4.41365 -0.00073 0.00000 0.00421 0.00393 4.41757 R5 4.34976 -0.00021 0.00000 -0.02168 -0.02131 4.32845 R6 2.03558 0.00276 0.00000 0.01762 0.01768 2.05325 R7 2.04507 -0.00005 0.00000 -0.00045 -0.00045 2.04461 R8 2.60596 0.00021 0.00000 0.00116 0.00120 2.60716 R9 4.49588 -0.00150 0.00000 -0.01037 -0.01015 4.48572 R10 4.38461 0.00028 0.00000 0.02897 0.02840 4.41301 R11 4.18607 0.00042 0.00000 0.10260 0.10254 4.28861 R12 2.06071 0.00001 0.00000 -0.00105 -0.00105 2.05965 R13 2.66277 0.00082 0.00000 0.00332 0.00335 2.66611 R14 2.05951 -0.00014 0.00000 -0.00035 -0.00035 2.05916 R15 2.04859 -0.00009 0.00000 -0.00102 -0.00102 2.04757 R16 2.04593 0.00067 0.00000 -0.00036 -0.00016 2.04577 R17 2.60998 0.00120 0.00000 0.00156 0.00153 2.61151 R18 2.05720 -0.00303 0.00000 -0.01408 -0.01357 2.04362 R19 2.05644 -0.00184 0.00000 -0.01098 -0.01093 2.04551 A1 1.97974 -0.00002 0.00000 -0.00054 -0.00074 1.97900 A2 2.10756 -0.00015 0.00000 0.00297 0.00313 2.11070 A3 2.11927 0.00016 0.00000 0.00389 0.00386 2.12313 A4 1.10942 -0.00070 0.00000 0.01565 0.01586 1.12528 A5 1.36665 -0.00045 0.00000 0.03777 0.03785 1.40450 A6 1.97839 -0.00008 0.00000 -0.00028 -0.00083 1.97757 A7 2.13290 0.00044 0.00000 -0.00559 -0.00542 2.12748 A8 1.94756 -0.00029 0.00000 0.03474 0.03399 1.98155 A9 2.10943 -0.00024 0.00000 -0.00004 0.00024 2.10967 A10 1.45860 0.00022 0.00000 0.02903 0.02914 1.48774 A11 1.62995 -0.00031 0.00000 -0.04241 -0.04214 1.58781 A12 1.16138 -0.00063 0.00000 -0.02542 -0.02619 1.13519 A13 1.48721 -0.00115 0.00000 -0.05566 -0.05622 1.43099 A14 2.09312 0.00019 0.00000 0.00208 0.00238 2.09550 A15 2.11350 -0.00056 0.00000 -0.00330 -0.00386 2.10964 A16 2.06062 0.00039 0.00000 0.00305 0.00319 2.06381 A17 2.10487 0.00015 0.00000 0.00205 0.00142 2.10628 A18 2.09630 -0.00008 0.00000 0.00044 0.00070 2.09700 A19 2.06710 -0.00003 0.00000 -0.00152 -0.00127 2.06583 A20 2.09522 -0.00051 0.00000 -0.04610 -0.04549 2.04973 A21 1.67752 0.00032 0.00000 0.03616 0.03489 1.71240 A22 1.99430 -0.00026 0.00000 -0.00176 -0.00219 1.99211 A23 2.09859 -0.00001 0.00000 0.00492 0.00519 2.10378 A24 2.10551 0.00032 0.00000 0.00515 0.00526 2.11078 A25 1.77420 -0.00091 0.00000 -0.04032 -0.04130 1.73290 A26 2.00808 0.00069 0.00000 0.02412 0.02391 2.03199 A27 2.11879 -0.00088 0.00000 -0.01010 -0.01005 2.10874 A28 2.10589 0.00071 0.00000 0.00228 0.00288 2.10877 A29 1.99264 0.00003 0.00000 0.00109 0.00048 1.99312 A30 1.11259 0.00026 0.00000 -0.00742 -0.00881 1.10378 D1 -1.78539 -0.00012 0.00000 0.00311 0.00294 -1.78245 D2 -1.36595 0.00007 0.00000 -0.01509 -0.01578 -1.38173 D3 1.76420 -0.00006 0.00000 -0.01347 -0.01387 1.75033 D4 2.18364 0.00012 0.00000 -0.03168 -0.03259 2.15105 D5 2.96183 0.00038 0.00000 0.00837 0.00767 2.96950 D6 0.00788 0.00011 0.00000 0.00254 0.00243 0.01031 D7 -0.61721 0.00036 0.00000 0.02538 0.02487 -0.59234 D8 2.71202 0.00009 0.00000 0.01955 0.01963 2.73165 D9 0.15652 0.00035 0.00000 0.06800 0.06762 0.22414 D10 -2.11807 0.00041 0.00000 0.05990 0.06075 -2.05732 D11 1.76940 -0.00009 0.00000 0.01224 0.01201 1.78141 D12 1.40020 0.00042 0.00000 -0.00689 -0.00608 1.39412 D13 -1.74223 0.00019 0.00000 -0.00443 -0.00444 -1.74667 D14 -2.11143 0.00070 0.00000 -0.02356 -0.02253 -2.13396 D15 0.15891 -0.00018 0.00000 -0.03701 -0.03751 0.12140 D16 -0.21029 0.00033 0.00000 -0.05615 -0.05561 -0.26590 D17 -2.75868 -0.00003 0.00000 0.01957 0.01973 -2.73895 D18 0.57756 -0.00017 0.00000 0.00821 0.00873 0.58629 D19 -0.01423 0.00032 0.00000 0.00150 0.00171 -0.01252 D20 -2.96118 0.00018 0.00000 -0.00986 -0.00928 -2.97046 D21 1.46115 0.00039 0.00000 0.01009 0.01052 1.47167 D22 -1.48580 0.00025 0.00000 -0.00127 -0.00047 -1.48627 D23 -0.35235 0.00022 0.00000 0.08324 0.08386 -0.26849 D24 -2.31773 0.00023 0.00000 0.07098 0.07044 -2.24729 D25 1.85896 0.00044 0.00000 0.06690 0.06676 1.92572 D26 1.94354 0.00073 0.00000 0.07447 0.07412 2.01766 D27 -0.36302 0.00006 0.00000 0.08752 0.08767 -0.27536 D28 0.03753 -0.00047 0.00000 -0.03118 -0.03080 0.00673 D29 2.99457 -0.00021 0.00000 -0.02525 -0.02545 2.96912 D30 -2.91294 -0.00059 0.00000 -0.04225 -0.04153 -2.95447 D31 0.04410 -0.00033 0.00000 -0.03631 -0.03618 0.00792 D32 0.07654 -0.00072 0.00000 -0.06169 -0.06147 0.01507 D33 -1.22340 -0.00050 0.00000 -0.08353 -0.08332 -1.30672 D34 2.32237 -0.00009 0.00000 -0.06406 -0.06433 2.25803 D35 -2.19574 -0.00031 0.00000 -0.03487 -0.03455 -2.23030 D36 2.78751 -0.00009 0.00000 -0.05670 -0.05641 2.73110 D37 0.05009 0.00032 0.00000 -0.03723 -0.03742 0.01267 D38 1.40115 -0.00037 0.00000 -0.05550 -0.05562 1.34553 D39 0.10122 -0.00016 0.00000 -0.07734 -0.07747 0.02374 D40 -2.63620 0.00026 0.00000 -0.05787 -0.05849 -2.69469 D41 0.16520 0.00019 0.00000 -0.03781 -0.03850 0.12670 D42 -1.97167 0.00020 0.00000 -0.00400 -0.00341 -1.97508 D43 1.54670 0.00080 0.00000 0.01664 0.01677 1.56347 Item Value Threshold Converged? Maximum Force 0.003030 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.149753 0.001800 NO RMS Displacement 0.042421 0.001200 NO Predicted change in Energy=-3.786446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.177340 0.371982 -0.323945 2 1 0 -4.241159 0.345456 -0.519535 3 1 0 -2.856623 1.270686 0.194949 4 6 0 -0.357868 0.466260 -0.219299 5 1 0 -0.770258 1.341821 0.274548 6 1 0 0.716389 0.509506 -0.340731 7 6 0 -1.024497 -0.741496 -0.238545 8 1 0 -0.471042 -1.668298 -0.389061 9 6 0 -2.433684 -0.789927 -0.286848 10 1 0 -2.912770 -1.752260 -0.465050 11 6 0 -2.426165 1.225968 -2.102321 12 1 0 -2.913865 0.454892 -2.686804 13 1 0 -3.035910 2.103953 -1.931076 14 6 0 -1.047240 1.296143 -2.043780 15 1 0 -0.549417 2.225753 -1.803970 16 1 0 -0.432382 0.591286 -2.588575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081975 0.000000 3 H 1.086177 1.812037 0.000000 4 C 2.822987 3.896752 2.657532 0.000000 5 H 2.663235 3.697358 2.089094 1.086535 0.000000 6 H 3.896193 4.963483 3.692257 1.081963 1.811474 7 C 2.425254 3.406953 2.755627 1.379652 2.160582 8 H 3.389842 4.276215 3.830104 2.144287 3.096890 9 C 1.380011 2.147138 2.158039 2.427258 2.761613 10 H 2.145299 2.483545 3.094665 3.392602 3.835453 11 C 2.110966 2.564121 2.337679 2.898410 2.899130 12 H 2.378949 2.543765 2.995546 3.552722 3.761821 13 H 2.366980 2.556830 2.290515 3.575490 3.252506 14 C 2.889503 3.664457 2.878614 2.119592 2.335262 15 H 3.540186 4.337539 3.198598 2.375645 2.269436 16 H 3.565310 4.341444 3.753203 2.373742 2.979082 6 7 8 9 10 6 H 0.000000 7 C 2.146191 0.000000 8 H 2.480959 1.089922 0.000000 9 C 3.407990 1.410846 2.152661 0.000000 10 H 4.278065 2.153723 2.444353 1.089662 0.000000 11 C 3.673168 3.051106 3.890314 2.712901 3.433261 12 H 4.322706 3.315875 3.969250 2.745895 3.131726 13 H 4.376209 3.873890 4.815209 3.382411 4.127320 14 C 2.574793 2.722381 3.443546 3.059530 3.907089 15 H 2.586278 3.388336 4.143880 3.866064 4.816921 16 H 2.525701 2.765782 3.153581 3.348269 4.019190 11 12 13 14 15 11 C 0.000000 12 H 1.083527 0.000000 13 H 1.082576 1.818082 0.000000 14 C 1.381950 2.146037 2.149435 0.000000 15 H 2.147269 3.083173 2.492717 1.081439 0.000000 16 H 2.148123 2.487169 3.082016 1.082439 1.816805 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363751 1.410967 0.514084 2 1 0 -0.239640 2.480649 0.408978 3 1 0 -0.054457 1.034338 1.484789 4 6 0 -0.395743 -1.411821 0.503815 5 1 0 -0.078578 -1.054611 1.479707 6 1 0 -0.293655 -2.482487 0.385930 7 6 0 -1.266495 -0.692173 -0.288232 8 1 0 -1.854744 -1.198995 -1.053101 9 6 0 -1.254172 0.718601 -0.281033 10 1 0 -1.838624 1.245238 -1.034977 11 6 0 1.458390 0.680251 -0.261825 12 1 0 1.289358 1.220077 -1.185971 13 1 0 1.997249 1.244771 0.488455 14 6 0 1.455530 -0.701596 -0.245210 15 1 0 1.974053 -1.247473 0.531104 16 1 0 1.296476 -1.266883 -1.154510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3963214 3.8649872 2.4536034 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0239173044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999780 0.001883 0.000278 -0.020898 Ang= 2.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112879716412 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085623 0.000304890 0.000179692 2 1 -0.000013488 0.000020867 0.000054311 3 1 -0.000065021 -0.000072668 -0.000426408 4 6 -0.000289005 0.000443507 0.000280598 5 1 0.000021684 -0.000571409 -0.000369469 6 1 -0.000043588 0.000113979 -0.000097127 7 6 0.000165822 -0.000035893 -0.000067866 8 1 0.000023423 0.000006056 0.000100501 9 6 0.000080111 0.000026237 -0.000033402 10 1 0.000023153 0.000025189 -0.000129490 11 6 0.000093538 -0.000254909 -0.000067824 12 1 -0.000048794 0.000062135 -0.000102165 13 1 -0.000040456 0.000044359 0.000342987 14 6 -0.000409475 -0.000315154 0.000402108 15 1 0.000374819 0.000588426 0.000058179 16 1 0.000041655 -0.000385611 -0.000124627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588426 RMS 0.000230285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606305 RMS 0.000125479 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06215 0.00224 0.00698 0.00900 0.01167 Eigenvalues --- 0.01665 0.01831 0.02088 0.02165 0.02336 Eigenvalues --- 0.02405 0.02684 0.02996 0.03631 0.04219 Eigenvalues --- 0.04949 0.05511 0.05693 0.06461 0.07074 Eigenvalues --- 0.07654 0.08519 0.10210 0.11376 0.11613 Eigenvalues --- 0.11770 0.13397 0.17343 0.18202 0.22061 Eigenvalues --- 0.24316 0.24944 0.25708 0.26649 0.26966 Eigenvalues --- 0.27392 0.28053 0.28623 0.38188 0.69827 Eigenvalues --- 0.71893 0.78659 Eigenvectors required to have negative eigenvalues: D7 A4 D40 D35 D36 1 -0.28665 -0.25994 0.25742 -0.24766 -0.24292 D8 A20 R4 D3 A8 1 -0.21382 0.19300 -0.18475 0.18244 0.17881 RFO step: Lambda0=5.716582270D-07 Lambda=-6.45594291D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01862921 RMS(Int)= 0.00029063 Iteration 2 RMS(Cart)= 0.00027743 RMS(Int)= 0.00010233 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04464 0.00000 0.00000 -0.00013 -0.00013 2.04451 R2 2.05258 -0.00031 0.00000 -0.00209 -0.00213 2.05045 R3 2.60784 0.00009 0.00000 -0.00033 -0.00036 2.60748 R4 4.41757 -0.00013 0.00000 -0.01009 -0.01013 4.40744 R5 4.32845 -0.00020 0.00000 -0.03524 -0.03517 4.29328 R6 2.05325 -0.00052 0.00000 -0.00587 -0.00588 2.04738 R7 2.04461 -0.00003 0.00000 -0.00009 -0.00009 2.04452 R8 2.60716 -0.00019 0.00000 -0.00036 -0.00034 2.60683 R9 4.48572 0.00000 0.00000 0.00447 0.00451 4.49023 R10 4.41301 -0.00020 0.00000 -0.01394 -0.01414 4.39886 R11 4.28861 0.00003 0.00000 0.01121 0.01128 4.29989 R12 2.05965 -0.00001 0.00000 -0.00095 -0.00095 2.05870 R13 2.66611 -0.00005 0.00000 0.00149 0.00148 2.66759 R14 2.05916 -0.00001 0.00000 -0.00005 -0.00005 2.05911 R15 2.04757 0.00003 0.00000 -0.00041 -0.00041 2.04716 R16 2.04577 0.00016 0.00000 0.00087 0.00092 2.04669 R17 2.61151 -0.00007 0.00000 -0.00040 -0.00039 2.61112 R18 2.04362 0.00061 0.00000 0.00648 0.00660 2.05022 R19 2.04551 0.00024 0.00000 0.00301 0.00307 2.04858 A1 1.97900 -0.00003 0.00000 -0.00129 -0.00132 1.97768 A2 2.11070 0.00000 0.00000 0.00012 0.00016 2.11086 A3 2.12313 0.00004 0.00000 0.00349 0.00347 2.12661 A4 1.12528 -0.00018 0.00000 0.00876 0.00880 1.13408 A5 1.40450 -0.00010 0.00000 0.02075 0.02077 1.42527 A6 1.97757 -0.00005 0.00000 0.00128 0.00120 1.97876 A7 2.12748 0.00005 0.00000 -0.00201 -0.00195 2.12553 A8 1.98155 0.00018 0.00000 0.00498 0.00469 1.98625 A9 2.10967 0.00001 0.00000 0.00345 0.00346 2.11313 A10 1.48774 -0.00002 0.00000 0.00963 0.00973 1.49747 A11 1.58781 -0.00018 0.00000 -0.01874 -0.01868 1.56914 A12 1.13519 0.00000 0.00000 0.00012 -0.00004 1.13515 A13 1.43099 0.00006 0.00000 -0.01236 -0.01271 1.41828 A14 2.09550 0.00006 0.00000 0.00298 0.00303 2.09853 A15 2.10964 -0.00020 0.00000 -0.00583 -0.00592 2.10373 A16 2.06381 0.00013 0.00000 0.00343 0.00345 2.06725 A17 2.10628 0.00002 0.00000 0.00087 0.00073 2.10701 A18 2.09700 0.00000 0.00000 -0.00043 -0.00037 2.09662 A19 2.06583 -0.00001 0.00000 -0.00063 -0.00057 2.06526 A20 2.04973 0.00008 0.00000 -0.01092 -0.01082 2.03892 A21 1.71240 -0.00009 0.00000 0.01295 0.01273 1.72513 A22 1.99211 0.00003 0.00000 0.00274 0.00266 1.99477 A23 2.10378 0.00008 0.00000 0.00265 0.00268 2.10646 A24 2.11078 -0.00010 0.00000 -0.00216 -0.00211 2.10867 A25 1.73290 0.00001 0.00000 -0.01836 -0.01848 1.71442 A26 2.03199 -0.00005 0.00000 0.01304 0.01290 2.04489 A27 2.10874 -0.00003 0.00000 0.00281 0.00279 2.11152 A28 2.10877 0.00006 0.00000 -0.00452 -0.00442 2.10436 A29 1.99312 -0.00004 0.00000 0.00137 0.00133 1.99444 A30 1.10378 -0.00010 0.00000 -0.00800 -0.00826 1.09552 D1 -1.78245 0.00000 0.00000 0.00165 0.00164 -1.78080 D2 -1.38173 0.00004 0.00000 -0.00622 -0.00638 -1.38811 D3 1.75033 -0.00002 0.00000 -0.00444 -0.00449 1.74584 D4 2.15105 0.00001 0.00000 -0.01231 -0.01252 2.13853 D5 2.96950 0.00007 0.00000 0.00355 0.00342 2.97292 D6 0.01031 0.00004 0.00000 0.00486 0.00485 0.01516 D7 -0.59234 0.00009 0.00000 0.00987 0.00977 -0.58257 D8 2.73165 0.00006 0.00000 0.01118 0.01120 2.74285 D9 0.22414 0.00007 0.00000 0.03312 0.03307 0.25721 D10 -2.05732 -0.00001 0.00000 0.02617 0.02627 -2.03106 D11 1.78141 0.00002 0.00000 -0.00533 -0.00541 1.77600 D12 1.39412 -0.00014 0.00000 -0.01913 -0.01899 1.37513 D13 -1.74667 0.00005 0.00000 0.00283 0.00281 -1.74386 D14 -2.13396 -0.00010 0.00000 -0.01096 -0.01077 -2.14474 D15 0.12140 -0.00002 0.00000 -0.01974 -0.01982 0.10158 D16 -0.26590 -0.00017 0.00000 -0.03353 -0.03339 -0.29929 D17 -2.73895 0.00003 0.00000 -0.00502 -0.00502 -2.74397 D18 0.58629 0.00001 0.00000 -0.00909 -0.00902 0.57727 D19 -0.01252 0.00005 0.00000 0.00316 0.00320 -0.00931 D20 -2.97046 0.00003 0.00000 -0.00091 -0.00079 -2.97126 D21 1.47167 -0.00008 0.00000 0.00304 0.00317 1.47484 D22 -1.48627 -0.00010 0.00000 -0.00102 -0.00082 -1.48710 D23 -0.26849 0.00007 0.00000 0.04466 0.04460 -0.22389 D24 -2.24729 0.00011 0.00000 0.03855 0.03847 -2.20882 D25 1.92572 0.00009 0.00000 0.03375 0.03374 1.95946 D26 2.01766 0.00015 0.00000 0.03251 0.03248 2.05014 D27 -0.27536 0.00010 0.00000 0.04463 0.04474 -0.23062 D28 0.00673 -0.00009 0.00000 -0.00897 -0.00889 -0.00216 D29 2.96912 -0.00006 0.00000 -0.01024 -0.01028 2.95884 D30 -2.95447 -0.00010 0.00000 -0.01295 -0.01280 -2.96726 D31 0.00792 -0.00007 0.00000 -0.01422 -0.01418 -0.00627 D32 0.01507 0.00008 0.00000 -0.02202 -0.02199 -0.00692 D33 -1.30672 0.00001 0.00000 -0.02454 -0.02444 -1.33116 D34 2.25803 0.00006 0.00000 -0.02390 -0.02391 2.23412 D35 -2.23030 -0.00001 0.00000 -0.02046 -0.02044 -2.25074 D36 2.73110 -0.00008 0.00000 -0.02298 -0.02289 2.70821 D37 0.01267 -0.00003 0.00000 -0.02234 -0.02236 -0.00970 D38 1.34553 -0.00004 0.00000 -0.02983 -0.02989 1.31564 D39 0.02374 -0.00011 0.00000 -0.03234 -0.03234 -0.00859 D40 -2.69469 -0.00006 0.00000 -0.03170 -0.03181 -2.72650 D41 0.12670 -0.00007 0.00000 -0.02009 -0.02023 0.10647 D42 -1.97508 -0.00009 0.00000 -0.00140 -0.00128 -1.97636 D43 1.56347 -0.00005 0.00000 -0.00125 -0.00124 1.56223 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.068585 0.001800 NO RMS Displacement 0.018652 0.001200 NO Predicted change in Energy=-3.315639D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178891 0.363854 -0.323880 2 1 0 -4.242207 0.332718 -0.521141 3 1 0 -2.864337 1.264200 0.193581 4 6 0 -0.365705 0.475388 -0.217073 5 1 0 -0.793685 1.346103 0.265106 6 1 0 0.708469 0.533237 -0.332589 7 6 0 -1.019562 -0.739118 -0.236906 8 1 0 -0.458416 -1.662032 -0.378957 9 6 0 -2.429059 -0.793998 -0.291708 10 1 0 -2.902105 -1.757345 -0.480102 11 6 0 -2.424236 1.237870 -2.096688 12 1 0 -2.933148 0.482795 -2.683574 13 1 0 -3.014760 2.125000 -1.903547 14 6 0 -1.044040 1.281842 -2.048277 15 1 0 -0.522255 2.206219 -1.823910 16 1 0 -0.449894 0.554993 -2.590377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081906 0.000000 3 H 1.085050 1.810252 0.000000 4 C 2.817422 3.891026 2.652174 0.000000 5 H 2.645926 3.679326 2.073505 1.083424 0.000000 6 H 3.891058 4.958321 3.684576 1.081915 1.809545 7 C 2.426276 3.408088 2.757136 1.379474 2.156660 8 H 3.392379 4.279757 3.831330 2.145545 3.094527 9 C 1.379821 2.147006 2.158971 2.423704 2.750368 10 H 2.144878 2.483128 3.095967 3.389337 3.825201 11 C 2.115716 2.570344 2.332319 2.889962 2.872017 12 H 2.375435 2.532247 2.982172 3.560260 3.743971 13 H 2.371481 2.574868 2.271904 3.547240 3.200455 14 C 2.893758 3.668958 2.887857 2.112774 2.327777 15 H 3.564002 4.364087 3.231566 2.366898 2.275403 16 H 3.552600 4.325827 3.752723 2.376130 2.982922 6 7 8 9 10 6 H 0.000000 7 C 2.148054 0.000000 8 H 2.486560 1.089418 0.000000 9 C 3.406950 1.411630 2.155117 0.000000 10 H 4.278408 2.154043 2.447637 1.089634 0.000000 11 C 3.663658 3.056204 3.901856 2.717805 3.437008 12 H 4.334865 3.337825 4.004478 2.757777 3.142370 13 H 4.343277 3.868034 4.816730 3.385502 4.136605 14 C 2.564231 2.714027 3.434528 3.051709 3.892074 15 H 2.556870 3.382441 4.129810 3.871027 4.814494 16 H 2.537692 2.745554 3.131397 3.319752 3.976620 11 12 13 14 15 11 C 0.000000 12 H 1.083312 0.000000 13 H 1.083062 1.819874 0.000000 14 C 1.381745 2.147280 2.148395 0.000000 15 H 2.151660 3.085712 2.495100 1.084930 0.000000 16 H 2.146643 2.486051 3.084672 1.084063 1.821882 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383314 1.410024 0.508228 2 1 0 -0.272302 2.480550 0.397902 3 1 0 -0.067386 1.043372 1.479356 4 6 0 -0.375682 -1.407383 0.513551 5 1 0 -0.057131 -1.030108 1.477914 6 1 0 -0.256136 -2.477729 0.410561 7 6 0 -1.258776 -0.709574 -0.284042 8 1 0 -1.845288 -1.230974 -1.039673 9 6 0 -1.260992 0.702051 -0.286985 10 1 0 -1.845118 1.216644 -1.049410 11 6 0 1.456560 0.692655 -0.251048 12 1 0 1.294926 1.250780 -1.165344 13 1 0 1.982231 1.242734 0.519735 14 6 0 1.455055 -0.689068 -0.258614 15 1 0 1.986100 -1.252296 0.501542 16 1 0 1.283000 -1.235205 -1.179116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4019988 3.8677632 2.4582517 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0731886684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000928 -0.000279 -0.005190 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112874550861 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105143 -0.000478671 0.000016786 2 1 -0.000018119 -0.000012456 -0.000063589 3 1 0.000136252 0.000134039 0.000153420 4 6 0.000750398 -0.000531715 -0.000629495 5 1 -0.000299962 0.000861349 0.000788084 6 1 0.000079054 -0.000199439 0.000183598 7 6 -0.000475103 -0.000027814 0.000275240 8 1 -0.000040775 -0.000005108 -0.000064347 9 6 0.000079546 0.000042366 -0.000110681 10 1 -0.000003697 -0.000024236 0.000106866 11 6 0.000280055 0.000347314 -0.000043539 12 1 0.000014553 0.000046981 0.000050220 13 1 -0.000032801 -0.000141415 -0.000159401 14 6 0.000337110 0.000443865 -0.000169039 15 1 -0.000605224 -0.000922760 -0.000296063 16 1 -0.000096144 0.000467698 -0.000038060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922760 RMS 0.000339939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001008964 RMS 0.000189153 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06204 0.00257 0.00746 0.00781 0.01122 Eigenvalues --- 0.01693 0.01849 0.02152 0.02154 0.02323 Eigenvalues --- 0.02408 0.02661 0.03006 0.03534 0.04256 Eigenvalues --- 0.05014 0.05520 0.05793 0.06446 0.07081 Eigenvalues --- 0.07638 0.08529 0.10231 0.11384 0.11619 Eigenvalues --- 0.11772 0.13453 0.17439 0.18346 0.22253 Eigenvalues --- 0.24310 0.24974 0.25670 0.26645 0.26963 Eigenvalues --- 0.27391 0.28052 0.28559 0.38247 0.69840 Eigenvalues --- 0.71870 0.78650 Eigenvectors required to have negative eigenvalues: D7 D40 A4 D35 D36 1 0.28546 -0.26097 0.25670 0.24409 0.24077 D8 A20 A8 D3 R9 1 0.21261 -0.19483 -0.18196 -0.18082 0.17646 RFO step: Lambda0=1.502344444D-06 Lambda=-2.94396052D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00627085 RMS(Int)= 0.00003318 Iteration 2 RMS(Cart)= 0.00003113 RMS(Int)= 0.00001213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04451 0.00003 0.00000 0.00004 0.00004 2.04455 R2 2.05045 0.00033 0.00000 0.00109 0.00108 2.05153 R3 2.60748 -0.00016 0.00000 -0.00003 -0.00003 2.60745 R4 4.40744 0.00010 0.00000 0.00367 0.00367 4.41111 R5 4.29328 0.00011 0.00000 0.01245 0.01246 4.30573 R6 2.04738 0.00090 0.00000 0.00415 0.00415 2.05152 R7 2.04452 0.00005 0.00000 -0.00005 -0.00005 2.04448 R8 2.60683 0.00031 0.00000 0.00051 0.00051 2.60734 R9 4.49023 0.00010 0.00000 -0.00114 -0.00114 4.48910 R10 4.39886 0.00034 0.00000 0.00782 0.00779 4.40665 R11 4.29989 0.00000 0.00000 -0.00081 -0.00080 4.29909 R12 2.05870 -0.00001 0.00000 0.00052 0.00052 2.05922 R13 2.66759 -0.00014 0.00000 -0.00116 -0.00116 2.66643 R14 2.05911 0.00000 0.00000 0.00008 0.00008 2.05919 R15 2.04716 -0.00007 0.00000 0.00014 0.00014 2.04731 R16 2.04669 -0.00018 0.00000 -0.00036 -0.00036 2.04633 R17 2.61112 -0.00020 0.00000 0.00016 0.00017 2.61129 R18 2.05022 -0.00101 0.00000 -0.00432 -0.00431 2.04591 R19 2.04858 -0.00024 0.00000 -0.00191 -0.00190 2.04668 A1 1.97768 0.00005 0.00000 0.00098 0.00098 1.97866 A2 2.11086 0.00001 0.00000 0.00014 0.00014 2.11101 A3 2.12661 -0.00006 0.00000 -0.00201 -0.00202 2.12459 A4 1.13408 0.00032 0.00000 -0.00300 -0.00300 1.13108 A5 1.42527 0.00019 0.00000 -0.00713 -0.00712 1.41815 A6 1.97876 0.00014 0.00000 -0.00003 -0.00004 1.97872 A7 2.12553 -0.00019 0.00000 -0.00022 -0.00022 2.12532 A8 1.98625 -0.00025 0.00000 -0.00048 -0.00051 1.98573 A9 2.11313 0.00001 0.00000 -0.00179 -0.00180 2.11134 A10 1.49747 0.00006 0.00000 -0.00170 -0.00168 1.49580 A11 1.56914 0.00029 0.00000 0.00659 0.00659 1.57573 A12 1.13515 -0.00001 0.00000 -0.00144 -0.00145 1.13370 A13 1.41828 -0.00015 0.00000 0.00254 0.00250 1.42078 A14 2.09853 -0.00007 0.00000 -0.00170 -0.00169 2.09684 A15 2.10373 0.00023 0.00000 0.00332 0.00331 2.10704 A16 2.06725 -0.00017 0.00000 -0.00196 -0.00196 2.06529 A17 2.10701 0.00001 0.00000 -0.00022 -0.00024 2.10678 A18 2.09662 0.00000 0.00000 0.00020 0.00021 2.09683 A19 2.06526 -0.00001 0.00000 0.00020 0.00021 2.06547 A20 2.03892 -0.00006 0.00000 0.00348 0.00349 2.04241 A21 1.72513 0.00006 0.00000 -0.00376 -0.00379 1.72134 A22 1.99477 -0.00013 0.00000 -0.00153 -0.00154 1.99323 A23 2.10646 -0.00006 0.00000 -0.00111 -0.00110 2.10535 A24 2.10867 0.00020 0.00000 0.00139 0.00139 2.11006 A25 1.71442 -0.00001 0.00000 0.00644 0.00643 1.72085 A26 2.04489 0.00013 0.00000 -0.00350 -0.00351 2.04138 A27 2.11152 0.00005 0.00000 -0.00132 -0.00132 2.11020 A28 2.10436 -0.00010 0.00000 0.00133 0.00134 2.10569 A29 1.99444 0.00003 0.00000 -0.00052 -0.00052 1.99392 A30 1.09552 0.00012 0.00000 0.00254 0.00251 1.09802 D1 -1.78080 0.00001 0.00000 -0.00040 -0.00040 -1.78120 D2 -1.38811 0.00001 0.00000 0.00238 0.00236 -1.38575 D3 1.74584 0.00001 0.00000 0.00193 0.00192 1.74776 D4 2.13853 0.00001 0.00000 0.00470 0.00468 2.14322 D5 2.97292 -0.00003 0.00000 -0.00151 -0.00153 2.97139 D6 0.01516 -0.00003 0.00000 -0.00272 -0.00272 0.01244 D7 -0.58257 -0.00002 0.00000 -0.00389 -0.00390 -0.58646 D8 2.74285 -0.00002 0.00000 -0.00509 -0.00509 2.73777 D9 0.25721 -0.00006 0.00000 -0.01068 -0.01068 0.24652 D10 -2.03106 0.00001 0.00000 -0.00846 -0.00845 -2.03951 D11 1.77600 0.00002 0.00000 0.00446 0.00445 1.78045 D12 1.37513 0.00024 0.00000 0.00955 0.00956 1.38469 D13 -1.74386 -0.00008 0.00000 -0.00156 -0.00157 -1.74543 D14 -2.14474 0.00014 0.00000 0.00353 0.00355 -2.14118 D15 0.10158 -0.00001 0.00000 0.00673 0.00672 0.10830 D16 -0.29929 0.00022 0.00000 0.01182 0.01184 -0.28746 D17 -2.74397 0.00000 0.00000 0.00307 0.00307 -2.74090 D18 0.57727 0.00004 0.00000 0.00545 0.00545 0.58273 D19 -0.00931 -0.00008 0.00000 -0.00300 -0.00299 -0.01230 D20 -2.97126 -0.00004 0.00000 -0.00062 -0.00061 -2.97186 D21 1.47484 0.00016 0.00000 -0.00090 -0.00088 1.47396 D22 -1.48710 0.00020 0.00000 0.00148 0.00150 -1.48559 D23 -0.22389 -0.00002 0.00000 -0.01520 -0.01521 -0.23910 D24 -2.20882 -0.00017 0.00000 -0.01435 -0.01435 -2.22317 D25 1.95946 -0.00015 0.00000 -0.01205 -0.01205 1.94741 D26 2.05014 -0.00011 0.00000 -0.01062 -0.01062 2.03952 D27 -0.23062 -0.00006 0.00000 -0.01528 -0.01527 -0.24589 D28 -0.00216 0.00005 0.00000 0.00232 0.00233 0.00017 D29 2.95884 0.00006 0.00000 0.00350 0.00350 2.96234 D30 -2.96726 0.00009 0.00000 0.00464 0.00465 -2.96261 D31 -0.00627 0.00009 0.00000 0.00582 0.00582 -0.00044 D32 -0.00692 -0.00013 0.00000 0.00633 0.00634 -0.00058 D33 -1.33116 -0.00006 0.00000 0.00660 0.00662 -1.32454 D34 2.23412 -0.00002 0.00000 0.00814 0.00814 2.24226 D35 -2.25074 -0.00006 0.00000 0.00573 0.00573 -2.24501 D36 2.70821 0.00001 0.00000 0.00599 0.00601 2.71421 D37 -0.00970 0.00005 0.00000 0.00753 0.00753 -0.00217 D38 1.31564 -0.00006 0.00000 0.00953 0.00952 1.32517 D39 -0.00859 0.00001 0.00000 0.00980 0.00980 0.00121 D40 -2.72650 0.00004 0.00000 0.01134 0.01133 -2.71517 D41 0.10647 0.00007 0.00000 0.00699 0.00698 0.11345 D42 -1.97636 0.00004 0.00000 -0.00040 -0.00039 -1.97676 D43 1.56223 0.00006 0.00000 0.00126 0.00126 1.56349 Item Value Threshold Converged? Maximum Force 0.001009 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.023702 0.001800 NO RMS Displacement 0.006269 0.001200 NO Predicted change in Energy=-1.400686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178840 0.366060 -0.324387 2 1 0 -4.242198 0.336136 -0.521730 3 1 0 -2.862282 1.265712 0.194259 4 6 0 -0.362269 0.472588 -0.218200 5 1 0 -0.784658 1.345596 0.269669 6 1 0 0.712120 0.523762 -0.334634 7 6 0 -1.021556 -0.739304 -0.236996 8 1 0 -0.463166 -1.663764 -0.381914 9 6 0 -2.430561 -0.792714 -0.290016 10 1 0 -2.905167 -1.756155 -0.474207 11 6 0 -2.424886 1.234492 -2.098443 12 1 0 -2.926952 0.474490 -2.685005 13 1 0 -3.022112 2.118456 -1.912593 14 6 0 -1.045001 1.286687 -2.046905 15 1 0 -0.531676 2.212147 -1.818542 16 1 0 -0.444629 0.567535 -2.590400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081929 0.000000 3 H 1.085622 1.811331 0.000000 4 C 2.820584 3.894175 2.655040 0.000000 5 H 2.654147 3.687805 2.080527 1.085620 0.000000 6 H 3.894168 4.961398 3.688708 1.081890 1.811335 7 C 2.425560 3.407372 2.755784 1.379744 2.158619 8 H 3.390926 4.277877 3.830086 2.144990 3.095830 9 C 1.379804 2.147096 2.158245 2.425691 2.755832 10 H 2.145027 2.483464 3.095217 3.391042 3.830244 11 C 2.114212 2.568208 2.334260 2.893129 2.882819 12 H 2.376494 2.535502 2.986699 3.558473 3.752112 13 H 2.370201 2.569003 2.278495 3.557332 3.219593 14 C 2.892731 3.667666 2.885440 2.114956 2.331901 15 H 3.556404 4.355355 3.221619 2.369780 2.274981 16 H 3.556869 4.330644 3.753242 2.375528 2.983453 6 7 8 9 10 6 H 0.000000 7 C 2.147207 0.000000 8 H 2.483707 1.089691 0.000000 9 C 3.407571 1.411013 2.153558 0.000000 10 H 4.278115 2.153659 2.445490 1.089678 0.000000 11 C 3.668373 3.054536 3.898038 2.716616 3.436973 12 H 4.332380 3.331153 3.993319 2.754665 3.140682 13 H 4.356316 3.869967 4.816261 3.384907 4.134640 14 C 2.569319 2.716792 3.437424 3.054560 3.897754 15 H 2.568980 3.384129 4.134160 3.869282 4.815404 16 H 2.535442 2.753032 3.139498 3.329560 3.991499 11 12 13 14 15 11 C 0.000000 12 H 1.083387 0.000000 13 H 1.082872 1.818873 0.000000 14 C 1.381833 2.146760 2.149151 0.000000 15 H 2.149045 3.083432 2.493971 1.082649 0.000000 16 H 2.146688 2.485867 3.083536 1.083057 1.818815 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377323 1.410685 0.509741 2 1 0 -0.261994 2.480910 0.400709 3 1 0 -0.064191 1.040585 1.481106 4 6 0 -0.381743 -1.409896 0.509748 5 1 0 -0.064521 -1.039941 1.479837 6 1 0 -0.269801 -2.480482 0.401117 7 6 0 -1.261135 -0.703692 -0.285010 8 1 0 -1.848202 -1.219998 -1.044093 9 6 0 -1.259079 0.707320 -0.285019 10 1 0 -1.844239 1.225489 -1.044287 11 6 0 1.457295 0.688915 -0.253880 12 1 0 1.293829 1.241308 -1.171415 13 1 0 1.987016 1.244081 0.510187 14 6 0 1.455461 -0.692917 -0.254231 15 1 0 1.982629 -1.249886 0.509972 16 1 0 1.288625 -1.244554 -1.171224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991533 3.8667550 2.4558578 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0501073353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000398 0.000144 0.001605 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860825580 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014972 0.000071528 0.000046918 2 1 -0.000000896 0.000013563 -0.000008158 3 1 0.000002351 0.000031057 -0.000102229 4 6 -0.000060816 0.000095601 -0.000016323 5 1 0.000035067 -0.000044144 0.000054763 6 1 0.000002007 -0.000005648 0.000003262 7 6 0.000047842 -0.000059140 0.000051296 8 1 0.000012389 0.000004282 0.000013232 9 6 -0.000004362 -0.000046872 -0.000056227 10 1 0.000000998 0.000000330 -0.000000726 11 6 -0.000028879 -0.000005774 0.000009047 12 1 -0.000009736 0.000022673 -0.000000687 13 1 0.000018674 -0.000050784 0.000034726 14 6 -0.000120817 -0.000055607 0.000144595 15 1 0.000036840 0.000049877 -0.000008627 16 1 0.000084309 -0.000020945 -0.000164860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164860 RMS 0.000053155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101770 RMS 0.000023281 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06143 0.00206 0.00832 0.00962 0.01109 Eigenvalues --- 0.01690 0.01849 0.02147 0.02188 0.02326 Eigenvalues --- 0.02405 0.02640 0.03004 0.03437 0.04298 Eigenvalues --- 0.05000 0.05515 0.05802 0.06421 0.07080 Eigenvalues --- 0.07574 0.08518 0.10225 0.11378 0.11707 Eigenvalues --- 0.11773 0.13481 0.17441 0.18470 0.22281 Eigenvalues --- 0.24304 0.24986 0.25675 0.26642 0.26962 Eigenvalues --- 0.27390 0.28053 0.28553 0.38257 0.69853 Eigenvalues --- 0.71849 0.78663 Eigenvectors required to have negative eigenvalues: D7 D40 A4 D35 D36 1 0.28855 -0.26381 0.26223 0.24313 0.24037 D8 A20 D3 A8 A5 1 0.21544 -0.19825 -0.18661 -0.17972 0.17585 RFO step: Lambda0=3.087844554D-08 Lambda=-5.62123477D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068542 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04455 0.00000 0.00000 -0.00005 -0.00005 2.04450 R2 2.05153 -0.00003 0.00000 0.00025 0.00025 2.05178 R3 2.60745 0.00008 0.00000 -0.00004 -0.00004 2.60742 R4 4.41111 -0.00004 0.00000 0.00030 0.00030 4.41141 R5 4.30573 -0.00005 0.00000 -0.00049 -0.00049 4.30525 R6 2.05152 -0.00003 0.00000 -0.00045 -0.00045 2.05107 R7 2.04448 0.00000 0.00000 0.00008 0.00008 2.04455 R8 2.60734 0.00002 0.00000 -0.00001 -0.00001 2.60733 R9 4.48910 0.00006 0.00000 0.00089 0.00089 4.48999 R10 4.40665 0.00000 0.00000 0.00012 0.00012 4.40677 R11 4.29909 0.00001 0.00000 -0.00092 -0.00092 4.29817 R12 2.05922 0.00000 0.00000 -0.00005 -0.00005 2.05917 R13 2.66643 0.00004 0.00000 0.00024 0.00024 2.66667 R14 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05918 R15 2.04731 -0.00001 0.00000 -0.00008 -0.00008 2.04723 R16 2.04633 -0.00004 0.00000 -0.00010 -0.00010 2.04623 R17 2.61129 0.00000 0.00000 -0.00009 -0.00009 2.61120 R18 2.04591 0.00005 0.00000 0.00036 0.00036 2.04627 R19 2.04668 0.00010 0.00000 0.00046 0.00046 2.04714 A1 1.97866 -0.00001 0.00000 0.00000 0.00000 1.97865 A2 2.11101 0.00000 0.00000 0.00024 0.00024 2.11125 A3 2.12459 0.00001 0.00000 0.00016 0.00016 2.12475 A4 1.13108 -0.00002 0.00000 0.00056 0.00056 1.13164 A5 1.41815 -0.00002 0.00000 0.00012 0.00012 1.41826 A6 1.97872 -0.00001 0.00000 -0.00029 -0.00029 1.97843 A7 2.12532 0.00000 0.00000 0.00027 0.00027 2.12558 A8 1.98573 0.00003 0.00000 0.00026 0.00026 1.98599 A9 2.11134 -0.00001 0.00000 -0.00021 -0.00021 2.11113 A10 1.49580 -0.00001 0.00000 -0.00073 -0.00073 1.49506 A11 1.57573 -0.00001 0.00000 0.00089 0.00089 1.57662 A12 1.13370 -0.00001 0.00000 -0.00031 -0.00031 1.13339 A13 1.42078 0.00000 0.00000 0.00026 0.00026 1.42104 A14 2.09684 0.00001 0.00000 0.00003 0.00003 2.09687 A15 2.10704 -0.00004 0.00000 -0.00024 -0.00024 2.10680 A16 2.06529 0.00003 0.00000 0.00021 0.00021 2.06550 A17 2.10678 -0.00001 0.00000 0.00003 0.00003 2.10681 A18 2.09683 0.00001 0.00000 0.00009 0.00009 2.09692 A19 2.06547 0.00000 0.00000 -0.00006 -0.00006 2.06541 A20 2.04241 0.00002 0.00000 0.00053 0.00053 2.04293 A21 1.72134 -0.00002 0.00000 -0.00079 -0.00079 1.72056 A22 1.99323 -0.00001 0.00000 -0.00019 -0.00019 1.99304 A23 2.10535 0.00002 0.00000 0.00035 0.00035 2.10570 A24 2.11006 -0.00001 0.00000 0.00009 0.00009 2.11016 A25 1.72085 0.00001 0.00000 0.00077 0.00077 1.72162 A26 2.04138 0.00000 0.00000 0.00033 0.00033 2.04171 A27 2.11020 -0.00001 0.00000 -0.00015 -0.00015 2.11005 A28 2.10569 0.00001 0.00000 0.00007 0.00007 2.10577 A29 1.99392 -0.00002 0.00000 -0.00025 -0.00025 1.99367 A30 1.09802 -0.00003 0.00000 -0.00065 -0.00065 1.09737 D1 -1.78120 0.00002 0.00000 0.00032 0.00032 -1.78088 D2 -1.38575 0.00002 0.00000 0.00060 0.00060 -1.38515 D3 1.74776 0.00000 0.00000 -0.00080 -0.00080 1.74696 D4 2.14322 0.00000 0.00000 -0.00052 -0.00052 2.14269 D5 2.97139 0.00001 0.00000 -0.00013 -0.00013 2.97126 D6 0.01244 0.00000 0.00000 -0.00052 -0.00052 0.01192 D7 -0.58646 0.00002 0.00000 0.00102 0.00102 -0.58545 D8 2.73777 0.00001 0.00000 0.00063 0.00063 2.73840 D9 0.24652 0.00001 0.00000 -0.00067 -0.00067 0.24586 D10 -2.03951 -0.00001 0.00000 -0.00082 -0.00082 -2.04032 D11 1.78045 0.00001 0.00000 -0.00007 -0.00007 1.78038 D12 1.38469 0.00000 0.00000 0.00022 0.00022 1.38491 D13 -1.74543 -0.00001 0.00000 -0.00074 -0.00074 -1.74617 D14 -2.14118 -0.00002 0.00000 -0.00045 -0.00045 -2.14164 D15 0.10830 0.00001 0.00000 0.00082 0.00082 0.10912 D16 -0.28746 0.00000 0.00000 0.00111 0.00111 -0.28635 D17 -2.74090 0.00002 0.00000 0.00067 0.00067 -2.74023 D18 0.58273 0.00003 0.00000 0.00067 0.00067 0.58339 D19 -0.01230 0.00000 0.00000 -0.00005 -0.00005 -0.01236 D20 -2.97186 0.00000 0.00000 -0.00006 -0.00006 -2.97192 D21 1.47396 -0.00001 0.00000 -0.00037 -0.00037 1.47360 D22 -1.48559 -0.00001 0.00000 -0.00037 -0.00037 -1.48596 D23 -0.23910 -0.00001 0.00000 -0.00184 -0.00184 -0.24094 D24 -2.22317 0.00000 0.00000 -0.00122 -0.00122 -2.22439 D25 1.94741 0.00000 0.00000 -0.00097 -0.00097 1.94644 D26 2.03952 0.00002 0.00000 -0.00097 -0.00097 2.03854 D27 -0.24589 -0.00001 0.00000 -0.00190 -0.00190 -0.24780 D28 0.00017 -0.00002 0.00000 0.00003 0.00003 0.00020 D29 2.96234 0.00000 0.00000 0.00043 0.00043 2.96276 D30 -2.96261 -0.00001 0.00000 0.00004 0.00004 -2.96257 D31 -0.00044 0.00000 0.00000 0.00044 0.00044 0.00000 D32 -0.00058 0.00002 0.00000 0.00087 0.00087 0.00029 D33 -1.32454 0.00001 0.00000 0.00106 0.00106 -1.32348 D34 2.24226 0.00004 0.00000 0.00204 0.00204 2.24430 D35 -2.24501 0.00000 0.00000 0.00063 0.00063 -2.24438 D36 2.71421 -0.00001 0.00000 0.00082 0.00082 2.71503 D37 -0.00217 0.00002 0.00000 0.00180 0.00180 -0.00037 D38 1.32517 0.00000 0.00000 -0.00001 -0.00001 1.32516 D39 0.00121 -0.00001 0.00000 0.00018 0.00018 0.00138 D40 -2.71517 0.00002 0.00000 0.00116 0.00116 -2.71402 D41 0.11345 0.00000 0.00000 0.00084 0.00084 0.11428 D42 -1.97676 -0.00003 0.00000 -0.00070 -0.00070 -1.97745 D43 1.56349 0.00000 0.00000 0.00021 0.00020 1.56370 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002542 0.001800 NO RMS Displacement 0.000685 0.001200 YES Predicted change in Energy=-2.656485D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178954 0.366155 -0.323929 2 1 0 -4.242330 0.336656 -0.521107 3 1 0 -2.861780 1.266224 0.193890 4 6 0 -0.362478 0.472393 -0.218398 5 1 0 -0.784200 1.345157 0.269951 6 1 0 0.711934 0.523416 -0.335063 7 6 0 -1.021687 -0.739540 -0.237077 8 1 0 -0.463314 -1.663953 -0.382157 9 6 0 -2.430840 -0.792708 -0.289758 10 1 0 -2.905607 -1.756151 -0.473476 11 6 0 -2.424724 1.234059 -2.099025 12 1 0 -2.926360 0.473836 -2.685591 13 1 0 -3.022583 2.117532 -1.913190 14 6 0 -1.044943 1.286963 -2.046660 15 1 0 -0.532306 2.212806 -1.817406 16 1 0 -0.443662 0.568881 -2.591048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081904 0.000000 3 H 1.085754 1.811418 0.000000 4 C 2.820455 3.894010 2.654555 0.000000 5 H 2.654428 3.688022 2.080470 1.085381 0.000000 6 H 3.894082 4.961272 3.688223 1.081931 1.810999 7 C 2.425676 3.407552 2.755860 1.379742 2.158573 8 H 3.391082 4.278167 3.830197 2.144984 3.095635 9 C 1.379785 2.147203 2.158432 2.425633 2.755933 10 H 2.145056 2.483735 3.095489 3.391015 3.830295 11 C 2.114968 2.568823 2.334420 2.893053 2.883697 12 H 2.377572 2.536846 2.987217 3.558165 3.752769 13 H 2.370132 2.568501 2.278238 3.557382 3.220718 14 C 2.893043 3.667925 2.884682 2.114669 2.331964 15 H 3.556029 4.354837 3.219903 2.369537 2.274494 16 H 3.558476 4.332258 3.753594 2.375998 2.983937 6 7 8 9 10 6 H 0.000000 7 C 2.147115 0.000000 8 H 2.483548 1.089665 0.000000 9 C 3.407531 1.411139 2.153779 0.000000 10 H 4.278106 2.153726 2.445739 1.089669 0.000000 11 C 3.668133 3.054580 3.897851 2.716850 3.437298 12 H 4.331815 3.330958 3.992812 2.754939 3.141135 13 H 4.356410 3.869858 4.815968 3.384552 4.134233 14 C 2.568888 2.716956 3.437553 3.054906 3.898401 15 H 2.568951 3.384270 4.134484 3.869271 4.815738 16 H 2.535140 2.754498 3.140880 3.331477 3.993878 11 12 13 14 15 11 C 0.000000 12 H 1.083345 0.000000 13 H 1.082818 1.818681 0.000000 14 C 1.381787 2.146890 2.149120 0.000000 15 H 2.149069 3.083708 2.493939 1.082838 0.000000 16 H 2.146894 2.486315 3.083609 1.083301 1.819030 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380297 1.410037 0.510000 2 1 0 -0.266818 2.480467 0.401293 3 1 0 -0.065702 1.040030 1.481075 4 6 0 -0.379046 -1.410418 0.509590 5 1 0 -0.063157 -1.040438 1.479837 6 1 0 -0.264980 -2.480805 0.400798 7 6 0 -1.259815 -0.706064 -0.285281 8 1 0 -1.845650 -1.223552 -1.044473 9 6 0 -1.260532 0.705075 -0.284999 10 1 0 -1.846920 1.222186 -1.044026 11 6 0 1.456113 0.691521 -0.254477 12 1 0 1.291527 1.243093 -1.172256 13 1 0 1.984319 1.248430 0.509295 14 6 0 1.456910 -0.690265 -0.253608 15 1 0 1.984745 -1.245508 0.511660 16 1 0 1.292637 -1.243221 -1.170556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990642 3.8660861 2.4556662 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0462703825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000043 -0.000953 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860524141 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040089 0.000044871 0.000072064 2 1 0.000002407 0.000000161 -0.000000299 3 1 -0.000019388 -0.000039722 -0.000127189 4 6 0.000055934 -0.000043358 -0.000016325 5 1 -0.000040748 0.000045389 0.000080348 6 1 0.000004571 -0.000008476 -0.000002727 7 6 -0.000025114 0.000008636 0.000038339 8 1 -0.000003171 -0.000000958 0.000005438 9 6 0.000003692 0.000004526 -0.000026951 10 1 -0.000001620 0.000004716 -0.000013243 11 6 0.000033246 0.000022334 -0.000002067 12 1 0.000003767 -0.000000589 0.000011548 13 1 0.000007931 -0.000029095 0.000047666 14 6 -0.000068494 -0.000011703 0.000015285 15 1 -0.000002617 -0.000024210 -0.000026892 16 1 0.000009516 0.000027478 -0.000054995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127189 RMS 0.000035609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078790 RMS 0.000016093 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06202 0.00301 0.00805 0.00924 0.01068 Eigenvalues --- 0.01688 0.01846 0.02091 0.02178 0.02317 Eigenvalues --- 0.02401 0.02620 0.02936 0.03238 0.04315 Eigenvalues --- 0.04888 0.05519 0.05822 0.06331 0.07086 Eigenvalues --- 0.07562 0.08533 0.10214 0.11376 0.11746 Eigenvalues --- 0.11776 0.13546 0.17504 0.18571 0.22324 Eigenvalues --- 0.24293 0.24996 0.25626 0.26644 0.26960 Eigenvalues --- 0.27386 0.28050 0.28483 0.38273 0.69861 Eigenvalues --- 0.71809 0.78691 Eigenvectors required to have negative eigenvalues: D7 A4 D40 D35 D36 1 0.29124 0.26509 -0.25382 0.24609 0.24593 D8 A20 D3 A8 A5 1 0.21816 -0.19432 -0.19039 -0.17832 0.17730 RFO step: Lambda0=6.925058870D-09 Lambda=-2.72727403D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057030 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04450 0.00000 0.00000 0.00004 0.00004 2.04454 R2 2.05178 -0.00008 0.00000 -0.00033 -0.00033 2.05145 R3 2.60742 -0.00002 0.00000 0.00003 0.00003 2.60745 R4 4.41141 -0.00003 0.00000 -0.00050 -0.00050 4.41091 R5 4.30525 -0.00004 0.00000 -0.00139 -0.00139 4.30386 R6 2.05107 0.00006 0.00000 0.00030 0.00030 2.05137 R7 2.04455 0.00000 0.00000 0.00001 0.00001 2.04456 R8 2.60733 0.00000 0.00000 0.00004 0.00004 2.60737 R9 4.48999 0.00003 0.00000 0.00087 0.00087 4.49085 R10 4.40677 0.00003 0.00000 0.00040 0.00040 4.40717 R11 4.29817 0.00002 0.00000 -0.00096 -0.00096 4.29721 R12 2.05917 0.00000 0.00000 0.00003 0.00003 2.05920 R13 2.66667 -0.00002 0.00000 -0.00020 -0.00020 2.66647 R14 2.05918 0.00000 0.00000 0.00001 0.00001 2.05918 R15 2.04723 -0.00001 0.00000 0.00001 0.00001 2.04723 R16 2.04623 -0.00002 0.00000 -0.00001 -0.00001 2.04622 R17 2.61120 -0.00005 0.00000 -0.00004 -0.00004 2.61116 R18 2.04627 -0.00003 0.00000 -0.00016 -0.00016 2.04611 R19 2.04714 0.00001 0.00000 -0.00018 -0.00018 2.04696 A1 1.97865 -0.00001 0.00000 -0.00003 -0.00003 1.97862 A2 2.11125 -0.00001 0.00000 -0.00021 -0.00021 2.11104 A3 2.12475 0.00002 0.00000 0.00032 0.00032 2.12506 A4 1.13164 0.00001 0.00000 0.00007 0.00007 1.13172 A5 1.41826 0.00001 0.00000 -0.00003 -0.00003 1.41823 A6 1.97843 0.00001 0.00000 0.00011 0.00011 1.97855 A7 2.12558 -0.00002 0.00000 -0.00008 -0.00008 2.12550 A8 1.98599 -0.00001 0.00000 -0.00018 -0.00018 1.98582 A9 2.11113 0.00001 0.00000 -0.00009 -0.00009 2.11104 A10 1.49506 0.00000 0.00000 -0.00056 -0.00056 1.49450 A11 1.57662 0.00001 0.00000 0.00081 0.00081 1.57743 A12 1.13339 0.00000 0.00000 -0.00015 -0.00015 1.13324 A13 1.42104 -0.00001 0.00000 0.00021 0.00021 1.42124 A14 2.09687 0.00001 0.00000 -0.00010 -0.00010 2.09677 A15 2.10680 -0.00001 0.00000 0.00017 0.00017 2.10698 A16 2.06550 0.00000 0.00000 -0.00011 -0.00011 2.06539 A17 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A18 2.09692 0.00000 0.00000 -0.00014 -0.00014 2.09678 A19 2.06541 0.00001 0.00000 0.00011 0.00011 2.06552 A20 2.04293 0.00000 0.00000 0.00080 0.00080 2.04374 A21 1.72056 0.00000 0.00000 -0.00024 -0.00024 1.72032 A22 1.99304 0.00000 0.00000 0.00009 0.00009 1.99313 A23 2.10570 0.00000 0.00000 -0.00012 -0.00012 2.10558 A24 2.11016 0.00000 0.00000 -0.00002 -0.00002 2.11013 A25 1.72162 0.00000 0.00000 0.00054 0.00054 1.72216 A26 2.04171 0.00001 0.00000 0.00036 0.00036 2.04207 A27 2.11005 0.00001 0.00000 -0.00005 -0.00005 2.11000 A28 2.10577 0.00000 0.00000 0.00008 0.00008 2.10585 A29 1.99367 -0.00001 0.00000 -0.00023 -0.00023 1.99344 A30 1.09737 0.00000 0.00000 -0.00035 -0.00035 1.09702 D1 -1.78088 0.00001 0.00000 0.00005 0.00005 -1.78083 D2 -1.38515 0.00001 0.00000 0.00026 0.00026 -1.38489 D3 1.74696 0.00000 0.00000 -0.00009 -0.00009 1.74687 D4 2.14269 0.00001 0.00000 0.00011 0.00011 2.14280 D5 2.97126 0.00001 0.00000 -0.00005 -0.00005 2.97122 D6 0.01192 0.00000 0.00000 0.00017 0.00017 0.01209 D7 -0.58545 0.00001 0.00000 0.00016 0.00016 -0.58528 D8 2.73840 0.00001 0.00000 0.00038 0.00038 2.73878 D9 0.24586 0.00000 0.00000 -0.00024 -0.00024 0.24561 D10 -2.04032 0.00000 0.00000 -0.00042 -0.00042 -2.04074 D11 1.78038 0.00000 0.00000 -0.00006 -0.00006 1.78032 D12 1.38491 0.00000 0.00000 0.00026 0.00026 1.38517 D13 -1.74617 0.00000 0.00000 -0.00025 -0.00025 -1.74642 D14 -2.14164 0.00001 0.00000 0.00007 0.00007 -2.14157 D15 0.10912 0.00000 0.00000 0.00065 0.00065 0.10977 D16 -0.28635 0.00000 0.00000 0.00096 0.00096 -0.28539 D17 -2.74023 -0.00001 0.00000 0.00041 0.00041 -2.73982 D18 0.58339 0.00000 0.00000 0.00062 0.00062 0.58402 D19 -0.01236 0.00000 0.00000 0.00025 0.00025 -0.01211 D20 -2.97192 0.00001 0.00000 0.00046 0.00046 -2.97146 D21 1.47360 0.00001 0.00000 0.00008 0.00008 1.47368 D22 -1.48596 0.00001 0.00000 0.00030 0.00030 -1.48567 D23 -0.24094 0.00000 0.00000 -0.00152 -0.00152 -0.24245 D24 -2.22439 -0.00001 0.00000 -0.00137 -0.00137 -2.22576 D25 1.94644 -0.00002 0.00000 -0.00123 -0.00123 1.94521 D26 2.03854 0.00000 0.00000 -0.00085 -0.00085 2.03770 D27 -0.24780 0.00000 0.00000 -0.00163 -0.00163 -0.24942 D28 0.00020 -0.00001 0.00000 -0.00003 -0.00003 0.00017 D29 2.96276 -0.00001 0.00000 -0.00027 -0.00027 2.96249 D30 -2.96257 -0.00001 0.00000 0.00017 0.00017 -2.96239 D31 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00007 D32 0.00029 0.00000 0.00000 0.00067 0.00067 0.00096 D33 -1.32348 0.00000 0.00000 0.00109 0.00109 -1.32239 D34 2.24430 0.00001 0.00000 0.00169 0.00169 2.24599 D35 -2.24438 0.00000 0.00000 -0.00013 -0.00013 -2.24451 D36 2.71503 0.00000 0.00000 0.00030 0.00030 2.71533 D37 -0.00037 0.00001 0.00000 0.00089 0.00089 0.00052 D38 1.32516 -0.00001 0.00000 -0.00001 -0.00001 1.32514 D39 0.00138 -0.00001 0.00000 0.00041 0.00041 0.00180 D40 -2.71402 0.00000 0.00000 0.00101 0.00101 -2.71301 D41 0.11428 0.00000 0.00000 0.00075 0.00075 0.11503 D42 -1.97745 -0.00001 0.00000 -0.00049 -0.00049 -1.97795 D43 1.56370 0.00000 0.00000 0.00002 0.00002 1.56372 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002503 0.001800 NO RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-1.328837D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178870 0.366425 -0.323845 2 1 0 -4.242261 0.336827 -0.521031 3 1 0 -2.861794 1.266610 0.193473 4 6 0 -0.362249 0.472159 -0.218501 5 1 0 -0.783543 1.345092 0.270266 6 1 0 0.712134 0.522748 -0.335660 7 6 0 -1.021857 -0.739585 -0.236891 8 1 0 -0.463709 -1.664149 -0.382006 9 6 0 -2.430917 -0.792556 -0.289492 10 1 0 -2.905936 -1.755876 -0.473225 11 6 0 -2.424745 1.233578 -2.099161 12 1 0 -2.925747 0.473238 -2.686122 13 1 0 -3.023079 2.116712 -1.913264 14 6 0 -1.045025 1.287186 -2.046479 15 1 0 -0.533012 2.213110 -1.816550 16 1 0 -0.443223 0.570205 -2.591554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081924 0.000000 3 H 1.085581 1.811271 0.000000 4 C 2.820572 3.894141 2.654920 0.000000 5 H 2.654872 3.688561 2.081150 1.085539 0.000000 6 H 3.894161 4.961347 3.688668 1.081936 1.811200 7 C 2.425597 3.407404 2.755975 1.379763 2.158676 8 H 3.390975 4.277931 3.830318 2.144957 3.095689 9 C 1.379801 2.147111 2.158489 2.425681 2.756213 10 H 2.144987 2.483436 3.095457 3.391071 3.830579 11 C 2.114806 2.568662 2.334154 2.893186 2.884469 12 H 2.378200 2.537605 2.987574 3.558184 3.753585 13 H 2.369394 2.567627 2.277505 3.557638 3.221602 14 C 2.892846 3.667764 2.884174 2.114699 2.332173 15 H 3.555134 4.354003 3.218584 2.369352 2.273988 16 H 3.559184 4.332923 3.753777 2.376457 2.984339 6 7 8 9 10 6 H 0.000000 7 C 2.147083 0.000000 8 H 2.483400 1.089682 0.000000 9 C 3.407481 1.411036 2.153634 0.000000 10 H 4.278023 2.153707 2.445651 1.089672 0.000000 11 C 3.668136 3.054425 3.897577 2.716645 3.436866 12 H 4.331432 3.330836 3.992369 2.755164 3.141059 13 H 4.356762 3.869566 4.815604 3.383952 4.133324 14 C 2.568827 2.717157 3.437845 3.055000 3.898505 15 H 2.569192 3.384183 4.134713 3.868847 4.815406 16 H 2.534987 2.755867 3.142429 3.332796 3.995363 11 12 13 14 15 11 C 0.000000 12 H 1.083349 0.000000 13 H 1.082814 1.818733 0.000000 14 C 1.381765 2.146805 2.149083 0.000000 15 H 2.148954 3.083584 2.493809 1.082756 0.000000 16 H 2.146845 2.486217 3.083410 1.083205 1.818743 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379995 1.409981 0.510172 2 1 0 -0.266446 2.480418 0.401407 3 1 0 -0.065121 1.040049 1.480992 4 6 0 -0.379325 -1.410591 0.509273 5 1 0 -0.063651 -1.041100 1.479953 6 1 0 -0.265363 -2.480928 0.399836 7 6 0 -1.259983 -0.705752 -0.285327 8 1 0 -1.845890 -1.222938 -1.044695 9 6 0 -1.260441 0.705283 -0.284855 10 1 0 -1.846588 1.222713 -1.043857 11 6 0 1.456002 0.691391 -0.254778 12 1 0 1.291755 1.242370 -1.172977 13 1 0 1.983904 1.248720 0.508890 14 6 0 1.456941 -0.690373 -0.253201 15 1 0 1.984237 -1.245085 0.512706 16 1 0 1.293972 -1.243844 -1.169959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990523 3.8661833 2.4556413 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0464574922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000024 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860398422 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002422 0.000004358 -0.000017524 2 1 -0.000001908 0.000004473 0.000003727 3 1 0.000009699 0.000007701 -0.000065430 4 6 0.000007713 0.000025143 -0.000014176 5 1 -0.000009397 -0.000017824 0.000034268 6 1 -0.000001005 0.000000000 0.000006477 7 6 0.000037711 -0.000015614 0.000014637 8 1 0.000003296 -0.000000593 0.000006406 9 6 -0.000036790 0.000013559 -0.000025025 10 1 0.000004121 -0.000003515 -0.000000043 11 6 -0.000028421 0.000013085 0.000023856 12 1 -0.000006683 -0.000002440 0.000024511 13 1 0.000001616 -0.000018437 0.000031338 14 6 -0.000025008 -0.000002642 0.000043784 15 1 0.000017342 0.000025001 -0.000019328 16 1 0.000030137 -0.000032257 -0.000047477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065430 RMS 0.000021900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051275 RMS 0.000012239 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06266 0.00340 0.00787 0.00885 0.01087 Eigenvalues --- 0.01690 0.01830 0.01914 0.02185 0.02296 Eigenvalues --- 0.02330 0.02594 0.02692 0.03147 0.04318 Eigenvalues --- 0.04647 0.05522 0.05816 0.06220 0.07076 Eigenvalues --- 0.07554 0.08519 0.10209 0.11374 0.11765 Eigenvalues --- 0.11791 0.13527 0.17620 0.18576 0.22302 Eigenvalues --- 0.24295 0.24971 0.25371 0.26644 0.26957 Eigenvalues --- 0.27370 0.27940 0.28220 0.38276 0.69858 Eigenvalues --- 0.71787 0.78652 Eigenvectors required to have negative eigenvalues: D7 A4 D40 D35 D36 1 0.28792 0.26378 -0.26030 0.24445 0.24445 D8 A20 D3 A5 R9 1 0.21595 -0.19900 -0.18859 0.17977 0.17765 RFO step: Lambda0=1.275265900D-09 Lambda=-1.49090202D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021272 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04454 0.00000 0.00000 -0.00002 -0.00002 2.04452 R2 2.05145 0.00000 0.00000 0.00020 0.00020 2.05165 R3 2.60745 0.00000 0.00000 -0.00004 -0.00004 2.60740 R4 4.41091 -0.00005 0.00000 -0.00135 -0.00135 4.40956 R5 4.30386 -0.00004 0.00000 -0.00148 -0.00148 4.30238 R6 2.05137 0.00000 0.00000 -0.00014 -0.00014 2.05123 R7 2.04456 0.00000 0.00000 -0.00001 -0.00001 2.04455 R8 2.60737 0.00000 0.00000 -0.00001 -0.00001 2.60737 R9 4.49085 0.00001 0.00000 0.00073 0.00073 4.49158 R10 4.40717 0.00000 0.00000 0.00023 0.00023 4.40740 R11 4.29721 0.00002 0.00000 0.00004 0.00004 4.29725 R12 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R13 2.66647 0.00004 0.00000 0.00011 0.00011 2.66658 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05919 R15 2.04723 -0.00001 0.00000 -0.00002 -0.00002 2.04722 R16 2.04622 0.00000 0.00000 0.00006 0.00006 2.04628 R17 2.61116 0.00002 0.00000 0.00001 0.00001 2.61117 R18 2.04611 0.00002 0.00000 0.00005 0.00005 2.04616 R19 2.04696 0.00005 0.00000 0.00021 0.00021 2.04717 A1 1.97862 0.00000 0.00000 0.00007 0.00007 1.97869 A2 2.11104 0.00001 0.00000 0.00011 0.00011 2.11115 A3 2.12506 -0.00001 0.00000 -0.00013 -0.00013 2.12493 A4 1.13172 -0.00002 0.00000 0.00030 0.00030 1.13202 A5 1.41823 -0.00001 0.00000 0.00034 0.00034 1.41857 A6 1.97855 0.00000 0.00000 0.00000 0.00000 1.97854 A7 2.12550 0.00000 0.00000 -0.00001 -0.00001 2.12549 A8 1.98582 0.00001 0.00000 0.00002 0.00002 1.98584 A9 2.11104 0.00000 0.00000 -0.00004 -0.00004 2.11100 A10 1.49450 0.00000 0.00000 0.00000 0.00000 1.49450 A11 1.57743 -0.00002 0.00000 0.00010 0.00010 1.57753 A12 1.13324 0.00000 0.00000 -0.00002 -0.00002 1.13322 A13 1.42124 -0.00001 0.00000 0.00006 0.00006 1.42130 A14 2.09677 0.00000 0.00000 -0.00001 -0.00001 2.09676 A15 2.10698 -0.00001 0.00000 0.00002 0.00002 2.10700 A16 2.06539 0.00001 0.00000 -0.00001 -0.00001 2.06539 A17 2.10681 0.00001 0.00000 0.00005 0.00005 2.10685 A18 2.09678 0.00000 0.00000 0.00008 0.00008 2.09686 A19 2.06552 -0.00001 0.00000 -0.00010 -0.00010 2.06543 A20 2.04374 -0.00002 0.00000 0.00003 0.00003 2.04376 A21 1.72032 0.00000 0.00000 -0.00002 -0.00002 1.72030 A22 1.99313 0.00000 0.00000 -0.00007 -0.00007 1.99306 A23 2.10558 0.00001 0.00000 0.00010 0.00010 2.10568 A24 2.11013 -0.00001 0.00000 0.00002 0.00002 2.11015 A25 1.72216 -0.00001 0.00000 0.00006 0.00006 1.72222 A26 2.04207 0.00000 0.00000 0.00018 0.00018 2.04225 A27 2.11000 0.00000 0.00000 -0.00012 -0.00012 2.10988 A28 2.10585 0.00001 0.00000 0.00006 0.00006 2.10591 A29 1.99344 -0.00001 0.00000 -0.00003 -0.00003 1.99341 A30 1.09702 -0.00001 0.00000 -0.00024 -0.00024 1.09679 D1 -1.78083 0.00000 0.00000 0.00005 0.00005 -1.78077 D2 -1.38489 0.00001 0.00000 0.00021 0.00021 -1.38468 D3 1.74687 0.00000 0.00000 -0.00010 -0.00010 1.74677 D4 2.14280 0.00001 0.00000 0.00006 0.00006 2.14286 D5 2.97122 0.00001 0.00000 0.00016 0.00016 2.97138 D6 0.01209 0.00000 0.00000 -0.00002 -0.00002 0.01206 D7 -0.58528 0.00001 0.00000 0.00031 0.00031 -0.58497 D8 2.73878 0.00000 0.00000 0.00012 0.00012 2.73890 D9 0.24561 0.00000 0.00000 0.00000 0.00000 0.24562 D10 -2.04074 -0.00001 0.00000 -0.00012 -0.00012 -2.04087 D11 1.78032 0.00001 0.00000 0.00013 0.00013 1.78045 D12 1.38517 0.00000 0.00000 0.00020 0.00020 1.38537 D13 -1.74642 0.00001 0.00000 -0.00002 -0.00002 -1.74644 D14 -2.14157 0.00000 0.00000 0.00004 0.00004 -2.14153 D15 0.10977 0.00000 0.00000 0.00012 0.00012 0.10989 D16 -0.28539 -0.00001 0.00000 0.00019 0.00019 -0.28519 D17 -2.73982 0.00000 0.00000 0.00022 0.00022 -2.73959 D18 0.58402 0.00001 0.00000 0.00018 0.00018 0.58420 D19 -0.01211 0.00000 0.00000 0.00006 0.00006 -0.01204 D20 -2.97146 0.00001 0.00000 0.00002 0.00002 -2.97144 D21 1.47368 0.00000 0.00000 0.00013 0.00013 1.47381 D22 -1.48567 0.00000 0.00000 0.00009 0.00009 -1.48558 D23 -0.24245 0.00000 0.00000 -0.00029 -0.00029 -0.24275 D24 -2.22576 0.00000 0.00000 -0.00029 -0.00029 -2.22605 D25 1.94521 0.00000 0.00000 -0.00024 -0.00024 1.94497 D26 2.03770 0.00001 0.00000 -0.00008 -0.00008 2.03761 D27 -0.24942 0.00000 0.00000 -0.00032 -0.00032 -0.24974 D28 0.00017 -0.00001 0.00000 0.00020 0.00020 0.00036 D29 2.96249 0.00000 0.00000 0.00040 0.00040 2.96289 D30 -2.96239 -0.00001 0.00000 0.00016 0.00016 -2.96223 D31 -0.00007 0.00000 0.00000 0.00036 0.00036 0.00029 D32 0.00096 0.00000 0.00000 0.00018 0.00018 0.00114 D33 -1.32239 -0.00001 0.00000 0.00025 0.00025 -1.32214 D34 2.24599 0.00000 0.00000 0.00051 0.00051 2.24650 D35 -2.24451 0.00001 0.00000 0.00010 0.00010 -2.24441 D36 2.71533 0.00000 0.00000 0.00017 0.00017 2.71550 D37 0.00052 0.00001 0.00000 0.00043 0.00043 0.00095 D38 1.32514 0.00000 0.00000 0.00000 0.00000 1.32514 D39 0.00180 0.00000 0.00000 0.00007 0.00007 0.00187 D40 -2.71301 0.00000 0.00000 0.00033 0.00033 -2.71268 D41 0.11503 0.00000 0.00000 0.00013 0.00013 0.11516 D42 -1.97795 0.00000 0.00000 -0.00018 -0.00018 -1.97813 D43 1.56372 0.00000 0.00000 0.00008 0.00008 1.56380 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001131 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-7.390647D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3798 -DE/DX = 0.0 ! ! R4 R(3,11) 2.3342 -DE/DX = 0.0 ! ! R5 R(3,13) 2.2775 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0855 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0819 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3798 -DE/DX = 0.0 ! ! R9 R(4,16) 2.3765 -DE/DX = 0.0 ! ! R10 R(5,14) 2.3322 -DE/DX = 0.0 ! ! R11 R(5,15) 2.274 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R13 R(7,9) 1.411 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0832 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 113.3665 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.9538 -DE/DX = 0.0 ! ! A3 A(3,1,9) 121.7572 -DE/DX = 0.0 ! ! A4 A(1,3,11) 64.8427 -DE/DX = 0.0 ! ! A5 A(1,3,13) 81.2586 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.3623 -DE/DX = 0.0 ! ! A7 A(5,4,7) 121.7822 -DE/DX = 0.0 ! ! A8 A(5,4,16) 113.7789 -DE/DX = 0.0 ! ! A9 A(6,4,7) 120.9535 -DE/DX = 0.0 ! ! A10 A(6,4,16) 85.6284 -DE/DX = 0.0 ! ! A11 A(7,4,16) 90.3802 -DE/DX = 0.0 ! ! A12 A(4,5,14) 64.9298 -DE/DX = 0.0 ! ! A13 A(4,5,15) 81.4313 -DE/DX = 0.0 ! ! A14 A(4,7,8) 120.1362 -DE/DX = 0.0 ! ! A15 A(4,7,9) 120.7208 -DE/DX = 0.0 ! ! A16 A(8,7,9) 118.3384 -DE/DX = 0.0 ! ! A17 A(1,9,7) 120.7111 -DE/DX = 0.0 ! ! A18 A(1,9,10) 120.1365 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.3458 -DE/DX = 0.0 ! ! A20 A(3,11,12) 117.0975 -DE/DX = 0.0 ! ! A21 A(3,11,14) 98.567 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.198 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.6411 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.9018 -DE/DX = 0.0 ! ! A25 A(5,14,11) 98.6728 -DE/DX = 0.0 ! ! A26 A(5,14,16) 117.0019 -DE/DX = 0.0 ! ! A27 A(11,14,15) 120.8941 -DE/DX = 0.0 ! ! A28 A(11,14,16) 120.6564 -DE/DX = 0.0 ! ! A29 A(15,14,16) 114.2155 -DE/DX = 0.0 ! ! A30 A(4,16,14) 62.8549 -DE/DX = 0.0 ! ! D1 D(2,1,3,11) -102.0338 -DE/DX = 0.0 ! ! D2 D(2,1,3,13) -79.3484 -DE/DX = 0.0 ! ! D3 D(9,1,3,11) 100.0881 -DE/DX = 0.0 ! ! D4 D(9,1,3,13) 122.7735 -DE/DX = 0.0 ! ! D5 D(2,1,9,7) 170.2381 -DE/DX = 0.0 ! ! D6 D(2,1,9,10) 0.6925 -DE/DX = 0.0 ! ! D7 D(3,1,9,7) -33.5342 -DE/DX = 0.0 ! ! D8 D(3,1,9,10) 156.9203 -DE/DX = 0.0 ! ! D9 D(1,3,11,12) 14.0727 -DE/DX = 0.0 ! ! D10 D(1,3,11,14) -116.926 -DE/DX = 0.0 ! ! D11 D(6,4,5,14) 102.0049 -DE/DX = 0.0 ! ! D12 D(6,4,5,15) 79.3643 -DE/DX = 0.0 ! ! D13 D(7,4,5,14) -100.0623 -DE/DX = 0.0 ! ! D14 D(7,4,5,15) -122.703 -DE/DX = 0.0 ! ! D15 D(16,4,5,14) 6.2893 -DE/DX = 0.0 ! ! D16 D(16,4,5,15) -16.3514 -DE/DX = 0.0 ! ! D17 D(5,4,7,8) -156.9799 -DE/DX = 0.0 ! ! D18 D(5,4,7,9) 33.4618 -DE/DX = 0.0 ! ! D19 D(6,4,7,8) -0.6936 -DE/DX = 0.0 ! ! D20 D(6,4,7,9) -170.252 -DE/DX = 0.0 ! ! D21 D(16,4,7,8) 84.4358 -DE/DX = 0.0 ! ! D22 D(16,4,7,9) -85.1226 -DE/DX = 0.0 ! ! D23 D(5,4,16,14) -13.8916 -DE/DX = 0.0 ! ! D24 D(6,4,16,14) -127.5267 -DE/DX = 0.0 ! ! D25 D(7,4,16,14) 111.4526 -DE/DX = 0.0 ! ! D26 D(4,5,14,11) 116.7514 -DE/DX = 0.0 ! ! D27 D(4,5,14,16) -14.291 -DE/DX = 0.0 ! ! D28 D(4,7,9,1) 0.0095 -DE/DX = 0.0 ! ! D29 D(4,7,9,10) 169.7384 -DE/DX = 0.0 ! ! D30 D(8,7,9,1) -169.7327 -DE/DX = 0.0 ! ! D31 D(8,7,9,10) -0.0038 -DE/DX = 0.0 ! ! D32 D(3,11,14,5) 0.0549 -DE/DX = 0.0 ! ! D33 D(3,11,14,15) -75.7673 -DE/DX = 0.0 ! ! D34 D(3,11,14,16) 128.6857 -DE/DX = 0.0 ! ! D35 D(12,11,14,5) -128.6008 -DE/DX = 0.0 ! ! D36 D(12,11,14,15) 155.5771 -DE/DX = 0.0 ! ! D37 D(12,11,14,16) 0.03 -DE/DX = 0.0 ! ! D38 D(13,11,14,5) 75.9252 -DE/DX = 0.0 ! ! D39 D(13,11,14,15) 0.1031 -DE/DX = 0.0 ! ! D40 D(13,11,14,16) -155.444 -DE/DX = 0.0 ! ! D41 D(5,14,16,4) 6.5907 -DE/DX = 0.0 ! ! D42 D(11,14,16,4) -113.328 -DE/DX = 0.0 ! ! D43 D(15,14,16,4) 89.5945 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178870 0.366425 -0.323845 2 1 0 -4.242261 0.336827 -0.521031 3 1 0 -2.861794 1.266610 0.193473 4 6 0 -0.362249 0.472159 -0.218501 5 1 0 -0.783543 1.345092 0.270266 6 1 0 0.712134 0.522748 -0.335660 7 6 0 -1.021857 -0.739585 -0.236891 8 1 0 -0.463709 -1.664149 -0.382006 9 6 0 -2.430917 -0.792556 -0.289492 10 1 0 -2.905936 -1.755876 -0.473225 11 6 0 -2.424745 1.233578 -2.099161 12 1 0 -2.925747 0.473238 -2.686122 13 1 0 -3.023079 2.116712 -1.913264 14 6 0 -1.045025 1.287186 -2.046479 15 1 0 -0.533012 2.213110 -1.816550 16 1 0 -0.443223 0.570205 -2.591554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081924 0.000000 3 H 1.085581 1.811271 0.000000 4 C 2.820572 3.894141 2.654920 0.000000 5 H 2.654872 3.688561 2.081150 1.085539 0.000000 6 H 3.894161 4.961347 3.688668 1.081936 1.811200 7 C 2.425597 3.407404 2.755975 1.379763 2.158676 8 H 3.390975 4.277931 3.830318 2.144957 3.095689 9 C 1.379801 2.147111 2.158489 2.425681 2.756213 10 H 2.144987 2.483436 3.095457 3.391071 3.830579 11 C 2.114806 2.568662 2.334154 2.893186 2.884469 12 H 2.378200 2.537605 2.987574 3.558184 3.753585 13 H 2.369394 2.567627 2.277505 3.557638 3.221602 14 C 2.892846 3.667764 2.884174 2.114699 2.332173 15 H 3.555134 4.354003 3.218584 2.369352 2.273988 16 H 3.559184 4.332923 3.753777 2.376457 2.984339 6 7 8 9 10 6 H 0.000000 7 C 2.147083 0.000000 8 H 2.483400 1.089682 0.000000 9 C 3.407481 1.411036 2.153634 0.000000 10 H 4.278023 2.153707 2.445651 1.089672 0.000000 11 C 3.668136 3.054425 3.897577 2.716645 3.436866 12 H 4.331432 3.330836 3.992369 2.755164 3.141059 13 H 4.356762 3.869566 4.815604 3.383952 4.133324 14 C 2.568827 2.717157 3.437845 3.055000 3.898505 15 H 2.569192 3.384183 4.134713 3.868847 4.815406 16 H 2.534987 2.755867 3.142429 3.332796 3.995363 11 12 13 14 15 11 C 0.000000 12 H 1.083349 0.000000 13 H 1.082814 1.818733 0.000000 14 C 1.381765 2.146805 2.149083 0.000000 15 H 2.148954 3.083584 2.493809 1.082756 0.000000 16 H 2.146845 2.486217 3.083410 1.083205 1.818743 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379995 1.409981 0.510172 2 1 0 -0.266446 2.480418 0.401407 3 1 0 -0.065121 1.040049 1.480992 4 6 0 -0.379325 -1.410591 0.509273 5 1 0 -0.063651 -1.041100 1.479953 6 1 0 -0.265363 -2.480928 0.399836 7 6 0 -1.259983 -0.705752 -0.285327 8 1 0 -1.845890 -1.222938 -1.044695 9 6 0 -1.260441 0.705283 -0.284855 10 1 0 -1.846588 1.222713 -1.043857 11 6 0 1.456002 0.691391 -0.254778 12 1 0 1.291755 1.242370 -1.172977 13 1 0 1.983904 1.248720 0.508890 14 6 0 1.456941 -0.690373 -0.253201 15 1 0 1.984237 -1.245085 0.512706 16 1 0 1.293972 -1.243844 -1.169959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990523 3.8661833 2.4556413 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05765 -0.95268 -0.92622 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44021 -0.42926 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18496 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21011 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23497 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95268 -0.92622 -0.80597 -0.75185 1 1 C 1S 0.34927 -0.08974 -0.47050 0.36885 0.04090 2 1PX -0.04149 0.11782 0.05597 0.05824 -0.16472 3 1PY -0.09843 0.03983 -0.01116 0.08494 -0.02326 4 1PZ -0.05790 0.03548 0.05756 0.12100 -0.05066 5 2 H 1S 0.12142 -0.01649 -0.22679 0.21658 -0.00767 6 3 H 1S 0.16143 -0.00800 -0.17522 0.23630 -0.03402 7 4 C 1S 0.34939 -0.08887 0.47066 0.36859 -0.04182 8 1PX -0.04147 0.11781 -0.05608 0.05865 0.16478 9 1PY 0.09846 -0.03981 -0.01110 -0.08499 -0.02289 10 1PZ -0.05783 0.03544 -0.05758 0.12101 0.05066 11 5 H 1S 0.16153 -0.00754 0.17528 0.23629 0.03381 12 6 H 1S 0.12147 -0.01608 0.22683 0.21648 0.00702 13 7 C 1S 0.42083 -0.30378 0.28801 -0.26978 -0.18287 14 1PX 0.08915 0.01595 0.08314 0.14994 0.01574 15 1PY 0.06852 -0.06959 -0.20464 -0.20386 0.12146 16 1PZ 0.05901 -0.01157 0.06464 0.17730 -0.00888 17 8 H 1S 0.13875 -0.12352 0.13527 -0.18315 -0.11887 18 9 C 1S 0.42079 -0.30423 -0.28765 -0.26939 0.18344 19 1PX 0.08919 0.01574 -0.08307 0.14982 -0.01630 20 1PY -0.06854 0.06929 -0.20470 0.20410 0.12080 21 1PZ 0.05895 -0.01165 -0.06474 0.17749 0.00854 22 10 H 1S 0.13874 -0.12371 -0.13512 -0.18291 0.11928 23 11 C 1S 0.27698 0.50603 -0.11988 -0.12838 -0.40900 24 1PX -0.04586 0.04501 0.03279 -0.05743 -0.03679 25 1PY -0.06291 -0.14410 -0.08497 0.08287 -0.27847 26 1PZ 0.01262 -0.00497 -0.01089 0.06213 0.00353 27 12 H 1S 0.11889 0.19653 -0.08222 -0.05971 -0.27194 28 13 H 1S 0.11314 0.21059 -0.07955 -0.01934 -0.28973 29 14 C 1S 0.27709 0.50635 0.11882 -0.12753 0.40905 30 1PX -0.04598 0.04471 -0.03285 -0.05733 0.03714 31 1PY 0.06280 0.14393 -0.08536 -0.08339 -0.27842 32 1PZ 0.01247 -0.00524 0.01095 0.06223 -0.00289 33 15 H 1S 0.11325 0.21079 0.07908 -0.01873 0.28969 34 16 H 1S 0.11898 0.19677 0.08193 -0.05907 0.27203 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.23973 0.06019 -0.00931 -0.00412 -0.02876 2 1PX 0.14984 -0.01547 0.08313 0.24069 -0.00959 3 1PY 0.11900 0.34625 0.09883 0.04808 -0.04808 4 1PZ 0.25321 -0.15514 0.15857 0.30708 -0.14816 5 2 H 1S 0.18726 0.26318 0.05778 0.03522 -0.03315 6 3 H 1S 0.24405 -0.14788 0.10437 0.23701 -0.10569 7 4 C 1S -0.23986 0.05992 -0.00910 -0.00430 -0.02878 8 1PX -0.14995 -0.01538 0.08297 0.24099 -0.00982 9 1PY 0.11936 -0.34610 -0.09868 -0.04836 0.04999 10 1PZ -0.25291 -0.15566 0.15898 0.30679 -0.14748 11 5 H 1S -0.24391 -0.14816 0.10484 0.23681 -0.10486 12 6 H 1S -0.18750 0.26303 0.05765 0.03529 -0.03456 13 7 C 1S 0.28063 0.00143 0.02506 -0.01983 0.01997 14 1PX -0.07041 -0.13016 -0.20762 -0.18671 0.14032 15 1PY -0.16649 -0.29721 0.03795 0.28611 0.05532 16 1PZ -0.11738 -0.23191 -0.13219 -0.16013 0.07109 17 8 H 1S 0.25955 0.24403 0.13824 0.04736 -0.10226 18 9 C 1S -0.28060 0.00129 0.02506 -0.01995 0.01957 19 1PX 0.07045 -0.13028 -0.20761 -0.18637 0.14016 20 1PY -0.16682 0.29720 -0.03797 -0.28619 -0.05536 21 1PZ 0.11743 -0.23158 -0.13240 -0.15999 0.07063 22 10 H 1S -0.25968 0.24387 0.13833 0.04702 -0.10221 23 11 C 1S -0.14368 0.01015 -0.00296 -0.02059 -0.02218 24 1PX -0.03163 0.00547 0.20033 -0.10984 0.11541 25 1PY -0.09382 0.09548 0.04530 0.19047 0.56148 26 1PZ 0.05004 -0.13622 0.42597 -0.22217 0.02923 27 12 H 1S -0.12488 0.11890 -0.24200 0.19877 0.16997 28 13 H 1S -0.07756 -0.02116 0.28213 -0.07441 0.25523 29 14 C 1S 0.14380 0.01048 -0.00312 -0.02086 -0.02201 30 1PX 0.03203 0.00566 0.20016 -0.10967 0.11602 31 1PY -0.09342 -0.09600 -0.04394 -0.19099 -0.56133 32 1PZ -0.04939 -0.13637 0.42642 -0.22177 0.03052 33 15 H 1S 0.07767 -0.02124 0.28223 -0.07467 0.25514 34 16 H 1S 0.12453 0.11939 -0.24222 0.19859 0.17019 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44021 -0.42926 1 1 C 1S -0.05066 0.00872 0.05245 -0.00580 -0.01056 2 1PX 0.08774 0.30939 -0.12319 0.07483 0.10569 3 1PY 0.48475 0.04651 0.00944 -0.33020 -0.05574 4 1PZ -0.11749 -0.23502 -0.28771 0.03864 0.23654 5 2 H 1S 0.34743 0.08642 0.05074 -0.27002 -0.06165 6 3 H 1S -0.18656 -0.09730 -0.19736 0.15944 0.18394 7 4 C 1S 0.05076 0.00533 -0.05293 -0.00565 0.01053 8 1PX -0.08732 0.31624 0.10423 0.07388 -0.10612 9 1PY 0.48457 -0.04627 0.01302 0.32964 -0.05791 10 1PZ 0.11808 -0.21716 0.30141 0.03614 -0.23704 11 5 H 1S 0.18689 -0.08519 0.20328 0.15749 -0.18506 12 6 H 1S -0.34732 0.08360 -0.05669 -0.26934 0.06348 13 7 C 1S 0.06364 -0.02111 0.06614 -0.04711 -0.02017 14 1PX 0.14259 0.27666 -0.25966 0.04349 0.14719 15 1PY 0.00398 0.18431 -0.03181 -0.38683 -0.00415 16 1PZ 0.20095 -0.28231 -0.19860 -0.19802 0.13807 17 8 H 1S -0.12667 -0.04612 0.27459 0.22156 -0.16264 18 9 C 1S -0.06377 -0.02507 -0.06494 -0.04681 0.02041 19 1PX -0.14276 0.29231 0.24246 0.04156 -0.14717 20 1PY 0.00407 -0.18556 -0.01901 0.38701 -0.00658 21 1PZ -0.20166 -0.26960 0.21472 -0.19911 -0.13710 22 10 H 1S 0.12706 -0.06292 -0.27045 0.22333 0.16122 23 11 C 1S -0.02237 -0.00995 0.00138 -0.00349 -0.00030 24 1PX -0.00097 -0.30662 -0.11062 -0.16876 -0.15835 25 1PY -0.00450 -0.03409 0.00257 0.10866 -0.00149 26 1PZ -0.04565 0.18164 -0.27537 0.04860 -0.37578 27 12 H 1S 0.02428 -0.08577 0.20255 0.03184 0.27950 28 13 H 1S -0.03561 -0.03115 -0.20471 0.00839 -0.28227 29 14 C 1S 0.02239 -0.01011 -0.00076 -0.00364 0.00036 30 1PX -0.00033 -0.29953 0.12767 -0.16827 0.15866 31 1PY -0.00259 0.03425 0.00107 -0.10870 -0.00043 32 1PZ 0.04533 0.19723 0.26402 0.05010 0.37579 33 15 H 1S 0.03443 -0.01886 0.20603 0.00932 0.28250 34 16 H 1S -0.02468 -0.09752 -0.19681 0.03075 -0.27937 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.05717 0.04502 0.08136 0.01829 -0.04929 2 1PX -0.46770 0.03981 0.47996 -0.02961 -0.34803 3 1PY 0.15974 -0.03977 -0.14467 -0.00660 0.09818 4 1PZ 0.26454 0.03980 -0.28352 0.02104 0.17977 5 2 H 1S 0.04133 -0.00909 -0.00708 0.00187 -0.02134 6 3 H 1S -0.00570 0.09703 -0.01221 0.07271 0.01746 7 4 C 1S 0.05792 0.04389 0.08126 -0.01813 0.04923 8 1PX 0.46833 0.03052 0.47974 0.03078 0.34796 9 1PY 0.16063 0.03665 0.14494 -0.00626 0.09838 10 1PZ -0.26395 0.04527 -0.28353 -0.02189 -0.17986 11 5 H 1S 0.00756 0.09703 -0.01188 -0.07280 -0.01728 12 6 H 1S -0.04136 -0.00834 -0.00708 -0.00183 0.02129 13 7 C 1S 0.00046 -0.00636 0.00421 0.01680 0.05369 14 1PX 0.21003 0.33974 -0.22845 -0.34393 -0.30378 15 1PY 0.03571 0.02173 -0.04752 -0.00955 -0.00307 16 1PZ -0.25701 -0.29404 0.20859 0.29271 0.29851 17 8 H 1S 0.05377 0.00612 0.03357 -0.01096 -0.00103 18 9 C 1S -0.00052 -0.00640 0.00429 -0.01679 -0.05373 19 1PX -0.20307 0.34395 -0.22931 0.34343 0.30368 20 1PY 0.03489 -0.02203 0.04724 -0.00907 -0.00273 21 1PZ 0.25113 -0.29914 0.20934 -0.29224 -0.29849 22 10 H 1S -0.05376 0.00715 0.03357 0.01102 0.00100 23 11 C 1S 0.02475 -0.07545 -0.04529 -0.07026 0.05855 24 1PX 0.22274 0.47497 0.21350 0.48733 -0.34840 25 1PY 0.02160 -0.10018 -0.04205 -0.07035 0.05630 26 1PZ -0.11077 -0.18490 -0.09078 -0.19725 0.14666 27 12 H 1S 0.07527 -0.02410 -0.04264 0.03116 -0.00195 28 13 H 1S 0.05221 -0.01070 -0.04870 0.04314 0.00068 29 14 C 1S -0.02632 -0.07479 -0.04545 0.06999 -0.05842 30 1PX -0.21326 0.47955 0.21480 -0.48695 0.34852 31 1PY 0.02378 0.09985 0.04227 -0.07026 0.05635 32 1PZ 0.10714 -0.18665 -0.09096 0.19676 -0.14629 33 15 H 1S -0.05217 -0.00945 -0.04839 -0.04298 -0.00090 34 16 H 1S -0.07605 -0.02290 -0.04284 -0.03140 0.00197 21 22 23 24 25 V V V V V Eigenvalues -- 0.18496 0.19366 0.20969 0.21011 0.21629 1 1 C 1S -0.03970 -0.14412 0.02834 -0.01965 -0.14552 2 1PX 0.13030 0.22003 -0.00070 0.00934 0.10986 3 1PY 0.22602 0.08916 0.00326 0.03999 0.40401 4 1PZ 0.02736 0.31201 0.00496 -0.01831 -0.07920 5 2 H 1S -0.24686 0.04581 -0.02735 -0.02746 -0.29806 6 3 H 1S 0.07497 -0.20588 -0.01818 0.03918 0.28546 7 4 C 1S 0.03951 -0.14410 -0.03000 -0.01775 -0.14491 8 1PX -0.12995 0.22029 0.00146 0.00914 0.10894 9 1PY 0.22594 -0.08966 0.00057 -0.04018 -0.40391 10 1PZ -0.02669 0.31172 -0.00602 -0.01834 -0.08082 11 5 H 1S -0.07539 -0.20561 0.02084 0.03821 0.28653 12 6 H 1S 0.24701 0.04530 0.02573 -0.02918 -0.29863 13 7 C 1S 0.14331 0.07202 -0.00544 0.02434 0.24150 14 1PX -0.05712 0.29664 -0.00637 0.00131 0.07173 15 1PY 0.56914 -0.06274 -0.03759 -0.01599 -0.15055 16 1PZ -0.04696 0.29525 0.00667 0.00437 0.06918 17 8 H 1S 0.11110 0.31065 -0.01495 -0.02036 -0.16627 18 9 C 1S -0.14321 0.07231 0.00703 0.02396 0.24245 19 1PX 0.05726 0.29672 0.00685 0.00108 0.07268 20 1PY 0.56923 0.06183 -0.03644 0.01855 0.15084 21 1PZ 0.04782 0.29526 -0.00601 0.00485 0.07005 22 10 H 1S -0.11058 0.31087 0.01404 -0.02123 -0.16611 23 11 C 1S -0.01087 0.00311 -0.20591 -0.01862 -0.01586 24 1PX 0.00025 -0.01151 0.06243 -0.17460 0.00067 25 1PY 0.02363 0.00153 0.62654 -0.04122 -0.01625 26 1PZ -0.00047 -0.00451 -0.03904 -0.39825 0.04797 27 12 H 1S -0.00326 -0.00730 -0.17775 -0.36051 0.06336 28 13 H 1S -0.00914 0.00551 -0.15268 0.41744 -0.02834 29 14 C 1S 0.01089 0.00304 0.20433 -0.03133 -0.01640 30 1PX -0.00024 -0.01134 -0.07385 -0.16961 0.00046 31 1PY 0.02360 -0.00217 0.62783 0.00145 0.01604 32 1PZ 0.00052 -0.00451 0.01291 -0.39989 0.04768 33 15 H 1S 0.00903 0.00522 0.17807 0.40709 -0.02798 34 16 H 1S 0.00334 -0.00754 0.15528 -0.37044 0.06341 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23497 0.23825 1 1 C 1S 0.21294 0.16694 0.39983 0.00868 0.18645 2 1PX -0.23164 0.01908 0.04572 -0.01089 0.05093 3 1PY -0.03779 -0.11609 0.14256 0.01548 0.36966 4 1PZ -0.34172 0.15108 0.14497 0.01117 -0.00757 5 2 H 1S -0.14916 0.00158 -0.38441 -0.00046 -0.43403 6 3 H 1S 0.20216 -0.31414 -0.32150 0.00283 -0.02476 7 4 C 1S -0.21364 -0.16710 0.39958 -0.00807 -0.18665 8 1PX 0.23217 -0.01939 0.04592 0.01058 -0.05085 9 1PY -0.03953 -0.11541 -0.14269 0.01530 0.36983 10 1PZ 0.34130 -0.15115 0.14469 -0.01131 0.00818 11 5 H 1S -0.20098 0.31409 -0.32117 -0.00306 0.02452 12 6 H 1S 0.14806 -0.00091 -0.38429 -0.00009 0.43435 13 7 C 1S 0.35251 0.34030 -0.00615 -0.07414 -0.15122 14 1PX 0.24892 -0.13154 -0.05836 0.04257 -0.07859 15 1PY -0.03133 0.05546 0.03325 0.00500 -0.28473 16 1PZ 0.17424 -0.15560 -0.08058 0.07045 -0.10188 17 8 H 1S -0.04815 -0.39968 -0.05191 0.11464 -0.11061 18 9 C 1S -0.35170 -0.34057 -0.00659 0.07338 0.15172 19 1PX -0.24849 0.13141 -0.05816 -0.04240 0.07867 20 1PY -0.03087 0.05527 -0.03325 0.00439 -0.28435 21 1PZ -0.17373 0.15557 -0.08039 -0.07025 0.10150 22 10 H 1S 0.04790 0.39985 -0.05134 -0.11366 0.10997 23 11 C 1S 0.00720 0.08870 0.09875 0.47104 0.02671 24 1PX 0.01916 0.03853 0.02248 0.13226 -0.00500 25 1PY -0.00763 -0.02381 0.06811 -0.03065 -0.04029 26 1PZ -0.00282 0.01457 -0.01965 0.06233 -0.02918 27 12 H 1S -0.00452 -0.03569 -0.10325 -0.25324 -0.01889 28 13 H 1S -0.00311 -0.07152 -0.07808 -0.40810 0.02336 29 14 C 1S -0.00707 -0.08901 0.09957 -0.47044 -0.02676 30 1PX -0.01921 -0.03846 0.02250 -0.13190 0.00499 31 1PY -0.00772 -0.02368 -0.06766 -0.03143 -0.04017 32 1PZ 0.00273 -0.01447 -0.01957 -0.06262 0.02919 33 15 H 1S 0.00307 0.07167 -0.07823 0.40759 -0.02323 34 16 H 1S 0.00430 0.03608 -0.10376 0.25253 0.01885 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S 0.09232 0.00220 0.10247 0.31140 2 1PX -0.12649 0.00624 0.04588 0.02318 3 1PY 0.14354 0.02389 -0.01227 -0.08949 4 1PZ -0.22882 -0.00844 0.05747 0.17341 5 2 H 1S -0.19941 -0.02630 -0.06107 -0.10412 6 3 H 1S 0.17217 0.01155 -0.12955 -0.38392 7 4 C 1S 0.09232 0.00461 0.10080 -0.31191 8 1PX -0.12674 -0.00303 0.04637 -0.02366 9 1PY -0.14280 0.02490 0.01010 -0.08954 10 1PZ -0.22888 0.01250 0.05615 -0.17382 11 5 H 1S 0.17209 -0.02050 -0.12681 0.38470 12 6 H 1S -0.19883 0.02245 -0.06227 0.10436 13 7 C 1S -0.29832 -0.01194 0.01775 -0.06296 14 1PX 0.06778 -0.01167 -0.03744 0.19804 15 1PY 0.24321 -0.02431 -0.01392 0.05207 16 1PZ 0.12804 -0.01506 -0.02726 0.26145 17 8 H 1S 0.39613 -0.01287 -0.04986 0.28402 18 9 C 1S -0.29808 0.01331 0.01723 0.06273 19 1PX 0.06829 0.00899 -0.03948 -0.19783 20 1PY -0.24369 -0.02313 0.01587 0.05194 21 1PZ 0.12843 0.01301 -0.02990 -0.26122 22 10 H 1S 0.39662 0.00910 -0.05248 -0.28359 23 11 C 1S -0.04538 -0.12023 -0.35507 -0.06397 24 1PX -0.00381 0.16211 -0.05776 0.01052 25 1PY -0.03321 -0.00369 -0.27293 -0.01550 26 1PZ 0.00759 0.45234 0.03222 -0.00113 27 12 H 1S 0.04590 0.43913 0.35912 0.05591 28 13 H 1S 0.04105 -0.25900 0.34044 0.05507 29 14 C 1S -0.04457 0.09509 -0.36296 0.06573 30 1PX -0.00369 -0.16560 -0.04672 -0.01025 31 1PY 0.03305 0.01411 0.27266 -0.01685 32 1PZ 0.00735 -0.44942 0.06286 0.00095 33 15 H 1S 0.04039 0.28251 0.32187 -0.05676 34 16 H 1S 0.04518 -0.41318 0.38908 -0.05771 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12399 2 1PX 0.03123 0.98516 3 1PY 0.03046 -0.00297 1.08814 4 1PZ 0.03544 0.02444 -0.04793 1.07106 5 2 H 1S 0.55285 0.07269 0.80677 -0.10554 0.86536 6 3 H 1S 0.55218 0.24650 -0.30650 0.70783 -0.00635 7 4 C 1S -0.03375 -0.04136 0.02944 0.01849 0.01343 8 1PX -0.04142 -0.22935 0.07224 0.12789 0.01323 9 1PY -0.02948 -0.07236 0.02699 0.04465 0.00996 10 1PZ 0.01854 0.12797 -0.04459 -0.11500 -0.00218 11 5 H 1S 0.00453 0.00086 -0.01639 0.00241 0.00060 12 6 H 1S 0.01342 0.01321 -0.00995 -0.00218 0.00219 13 7 C 1S -0.00276 0.00241 0.01311 -0.00890 0.04892 14 1PX 0.00708 0.00218 -0.01876 0.01473 -0.00310 15 1PY -0.00747 0.02566 0.01551 0.00070 0.06703 16 1PZ -0.01579 0.02082 0.00113 -0.01485 0.00974 17 8 H 1S 0.03982 -0.05912 -0.02668 -0.02002 -0.01274 18 9 C 1S 0.29849 -0.33398 -0.25608 -0.27042 -0.01342 19 1PX 0.36407 0.19658 -0.34405 -0.51645 -0.01604 20 1PY 0.23883 -0.30641 -0.06657 -0.18096 -0.00252 21 1PZ 0.25178 -0.62767 -0.12783 0.07649 -0.00266 22 10 H 1S -0.01269 0.01420 0.00701 0.02011 -0.01992 23 11 C 1S 0.01380 0.10910 -0.04827 -0.06670 -0.00497 24 1PX -0.13457 -0.39982 0.14897 0.22198 0.00253 25 1PY 0.01944 0.08577 -0.01731 -0.04989 0.00107 26 1PZ 0.04819 0.17413 -0.05809 -0.09434 -0.00027 27 12 H 1S 0.00662 0.01375 -0.00269 -0.01070 0.00616 28 13 H 1S -0.00041 0.02494 -0.00041 -0.01252 0.00681 29 14 C 1S -0.00426 0.00870 0.00407 -0.01254 0.00903 30 1PX 0.03241 0.00860 -0.00733 0.01809 0.00546 31 1PY 0.00091 -0.02252 0.01019 0.01455 0.01366 32 1PZ -0.01398 -0.00307 0.00280 -0.00972 -0.00217 33 15 H 1S 0.00894 0.03430 -0.01413 -0.02074 -0.00196 34 16 H 1S 0.00886 0.03353 -0.01346 -0.01846 -0.00234 6 7 8 9 10 6 3 H 1S 0.85082 7 4 C 1S 0.00452 1.12396 8 1PX 0.00088 0.03115 0.98518 9 1PY 0.01640 -0.03050 0.00288 1.08809 10 1PZ 0.00241 0.03545 0.02432 0.04794 1.07126 11 5 H 1S 0.04878 0.55218 0.24673 0.30617 0.70787 12 6 H 1S 0.00060 0.55285 0.07299 -0.80667 -0.10606 13 7 C 1S -0.01652 0.29855 -0.33401 0.25618 -0.27027 14 1PX 0.03882 0.36409 0.19634 0.34440 -0.51647 15 1PY -0.01704 -0.23885 0.30692 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11 5 H 1S 0.85078 12 6 H 1S -0.00633 0.86534 13 7 C 1S 0.00166 -0.01343 1.10054 14 1PX -0.02993 -0.01601 -0.05275 1.00956 15 1PY 0.00607 0.00251 -0.02900 0.02695 0.99308 16 1PZ 0.00065 -0.00268 -0.03464 0.00523 0.02302 17 8 H 1S 0.07759 -0.01992 0.56718 -0.42533 -0.38000 18 9 C 1S -0.01652 0.04892 0.28493 -0.01676 0.48757 19 1PX 0.03884 -0.00308 -0.01646 0.36994 -0.01322 20 1PY 0.01709 -0.06705 -0.48759 0.01396 -0.64800 21 1PZ -0.03440 0.00970 0.03074 -0.24249 0.01614 22 10 H 1S 0.00758 -0.01274 -0.01954 0.00767 -0.01994 23 11 C 1S -0.00851 0.00903 -0.00626 -0.03936 -0.00582 24 1PX 0.05386 0.00542 0.01329 0.21609 0.02335 25 1PY -0.00735 -0.01366 -0.00012 -0.02932 -0.00582 26 1PZ -0.01928 -0.00212 -0.00549 -0.08634 -0.01116 27 12 H 1S 0.00253 -0.00232 0.00161 0.00250 -0.00098 28 13 H 1S 0.00584 -0.00198 0.00204 0.00866 0.00212 29 14 C 1S 0.00534 -0.00499 -0.00181 -0.02103 -0.00431 30 1PX -0.02231 0.00259 0.00222 -0.00764 0.00050 31 1PY 0.00132 -0.00106 0.00069 0.02391 0.00600 32 1PZ 0.01240 -0.00023 0.00570 -0.00267 -0.00784 33 15 H 1S 0.00616 0.00680 0.00802 -0.03153 -0.00797 34 16 H 1S 0.00100 0.00622 0.00072 -0.02834 -0.00433 16 17 18 19 20 16 1PZ 1.05070 17 8 H 1S -0.56432 0.86250 18 9 C 1S 0.03108 -0.01953 1.10057 19 1PX -0.24249 0.00767 -0.05281 1.00955 20 1PY -0.01691 0.01994 0.02900 -0.02691 0.99310 21 1PZ 0.31148 -0.01001 -0.03458 0.00522 -0.02305 22 10 H 1S -0.01001 -0.01511 0.56719 -0.42548 0.38014 23 11 C 1S 0.02949 0.00346 -0.00182 -0.02100 0.00427 24 1PX -0.17245 -0.00329 0.00220 -0.00775 -0.00048 25 1PY 0.02463 0.00007 -0.00067 -0.02385 0.00598 26 1PZ 0.06742 0.00161 0.00572 -0.00278 0.00784 27 12 H 1S -0.00105 0.00307 0.00072 -0.02813 0.00426 28 13 H 1S -0.00720 0.00248 0.00801 -0.03169 0.00793 29 14 C 1S 0.02367 0.00421 -0.00624 -0.03933 0.00578 30 1PX 0.01319 -0.02532 0.01330 0.21631 -0.02312 31 1PY -0.02096 -0.00143 0.00013 0.02934 -0.00576 32 1PZ 0.00320 0.00859 -0.00547 -0.08625 0.01104 33 15 H 1S 0.03345 0.00014 0.00203 0.00865 -0.00211 34 16 H 1S 0.02088 0.00669 0.00161 0.00245 0.00099 21 22 23 24 25 21 1PZ 1.05072 22 10 H 1S -0.56410 0.86250 23 11 C 1S 0.02365 0.00422 1.11901 24 1PX 0.01326 -0.02531 0.01101 1.02284 25 1PY 0.02093 0.00143 0.05839 0.00969 1.02273 26 1PZ 0.00328 0.00864 -0.00611 0.03909 -0.00803 27 12 H 1S 0.02068 0.00670 0.55442 -0.14481 0.39557 28 13 H 1S 0.03358 0.00015 0.55474 0.38400 0.39953 29 14 C 1S 0.02947 0.00346 0.30556 -0.07355 -0.49433 30 1PX -0.17259 -0.00331 -0.07443 0.66158 -0.05124 31 1PY -0.02463 -0.00007 0.49430 0.05233 -0.64644 32 1PZ 0.06737 0.00160 0.02971 -0.22453 0.02095 33 15 H 1S -0.00719 0.00247 -0.00969 0.01893 0.01499 34 16 H 1S -0.00102 0.00309 -0.00745 0.01684 0.01203 26 27 28 29 30 26 1PZ 1.11568 27 12 H 1S -0.69561 0.85618 28 13 H 1S 0.59442 -0.01058 0.86254 29 14 C 1S 0.03085 -0.00744 -0.00973 1.11898 30 1PX -0.22484 0.01685 0.01912 0.01122 1.02285 31 1PY -0.01925 -0.01201 -0.01500 -0.05836 -0.00961 32 1PZ 0.19350 0.00268 -0.01896 -0.00602 0.03894 33 15 H 1S -0.01897 0.07695 -0.02605 0.55472 0.38378 34 16 H 1S 0.00261 -0.02616 0.07688 0.55450 -0.14380 31 32 33 34 31 1PY 1.02278 32 1PZ 0.00826 1.11575 33 15 H 1S -0.39759 0.59592 0.86257 34 16 H 1S -0.39747 -0.69463 -0.01060 0.85613 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12399 2 1PX 0.00000 0.98516 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07106 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86536 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85082 7 4 C 1S 0.00000 1.12396 8 1PX 0.00000 0.00000 0.98518 9 1PY 0.00000 0.00000 0.00000 1.08809 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.07126 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85078 12 6 H 1S 0.00000 0.86534 13 7 C 1S 0.00000 0.00000 1.10054 14 1PX 0.00000 0.00000 0.00000 1.00956 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99308 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05070 17 8 H 1S 0.00000 0.86250 18 9 C 1S 0.00000 0.00000 1.10057 19 1PX 0.00000 0.00000 0.00000 1.00955 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99310 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05072 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02284 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02273 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11568 27 12 H 1S 0.00000 0.85618 28 13 H 1S 0.00000 0.00000 0.86254 29 14 C 1S 0.00000 0.00000 0.00000 1.11898 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02278 32 1PZ 0.00000 1.11575 33 15 H 1S 0.00000 0.00000 0.86257 34 16 H 1S 0.00000 0.00000 0.00000 0.85613 Gross orbital populations: 1 1 1 C 1S 1.12399 2 1PX 0.98516 3 1PY 1.08814 4 1PZ 1.07106 5 2 H 1S 0.86536 6 3 H 1S 0.85082 7 4 C 1S 1.12396 8 1PX 0.98518 9 1PY 1.08809 10 1PZ 1.07126 11 5 H 1S 0.85078 12 6 H 1S 0.86534 13 7 C 1S 1.10054 14 1PX 1.00956 15 1PY 0.99308 16 1PZ 1.05070 17 8 H 1S 0.86250 18 9 C 1S 1.10057 19 1PX 1.00955 20 1PY 0.99310 21 1PZ 1.05072 22 10 H 1S 0.86250 23 11 C 1S 1.11901 24 1PX 1.02284 25 1PY 1.02273 26 1PZ 1.11568 27 12 H 1S 0.85618 28 13 H 1S 0.86254 29 14 C 1S 1.11898 30 1PX 1.02285 31 1PY 1.02278 32 1PZ 1.11575 33 15 H 1S 0.86257 34 16 H 1S 0.85613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268353 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865357 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850821 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268489 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850781 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865341 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153881 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862500 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153938 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862496 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280259 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856178 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862537 0.000000 0.000000 0.000000 14 C 0.000000 4.280370 0.000000 0.000000 15 H 0.000000 0.000000 0.862570 0.000000 16 H 0.000000 0.000000 0.000000 0.856129 Mulliken charges: 1 1 C -0.268353 2 H 0.134643 3 H 0.149179 4 C -0.268489 5 H 0.149219 6 H 0.134659 7 C -0.153881 8 H 0.137500 9 C -0.153938 10 H 0.137504 11 C -0.280259 12 H 0.143822 13 H 0.137463 14 C -0.280370 15 H 0.137430 16 H 0.143871 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015470 4 C 0.015389 7 C -0.016381 9 C -0.016434 11 C 0.001025 14 C 0.000931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5318 Y= 0.0006 Z= 0.1476 Tot= 0.5519 N-N= 1.440464574922D+02 E-N=-2.461428213507D+02 KE=-2.102711129878D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057652 -1.075197 2 O -0.952684 -0.971449 3 O -0.926219 -0.941264 4 O -0.805967 -0.818324 5 O -0.751846 -0.777573 6 O -0.656497 -0.680203 7 O -0.619258 -0.613083 8 O -0.588258 -0.586495 9 O -0.530478 -0.499584 10 O -0.512341 -0.489800 11 O -0.501743 -0.505160 12 O -0.462304 -0.453858 13 O -0.461045 -0.480556 14 O -0.440209 -0.447703 15 O -0.429259 -0.457715 16 O -0.327539 -0.360858 17 O -0.325334 -0.354734 18 V 0.017317 -0.260073 19 V 0.030665 -0.254564 20 V 0.098260 -0.218330 21 V 0.184958 -0.168030 22 V 0.193656 -0.188123 23 V 0.209694 -0.151782 24 V 0.210108 -0.236973 25 V 0.216291 -0.211613 26 V 0.218231 -0.178886 27 V 0.224917 -0.243721 28 V 0.229019 -0.244551 29 V 0.234965 -0.245844 30 V 0.238253 -0.188999 31 V 0.239730 -0.207072 32 V 0.244464 -0.201780 33 V 0.244623 -0.228571 34 V 0.249270 -0.209647 Total kinetic energy from orbitals=-2.102711129878D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C6H10|SJH115|18-Feb-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integra l=grid=ultrafine pop=full||TS3||0,1|C,-3.1788695315,0.3664252702,-0.32 38449887|H,-4.2422612535,0.3368272909,-0.5210306625|H,-2.8617940364,1. 2666098951,0.1934729872|C,-0.3622493414,0.4721594704,-0.2185014988|H,- 0.7835431416,1.3450924799,0.2702658891|H,0.7121341545,0.5227481139,-0. 3356600999|C,-1.0218573336,-0.7395848859,-0.2368913143|H,-0.4637086707 ,-1.6641492186,-0.382005978|C,-2.430916858,-0.7925562033,-0.2894924061 |H,-2.905935866,-1.7558756142,-0.47322484|C,-2.424744532,1.2335784042, -2.0991608034|H,-2.9257470582,0.4732378482,-2.6861223288|H,-3.02307915 34,2.1167116116,-1.9132643096|C,-1.045024982,1.2871856854,-2.046478783 1|H,-0.5330115778,2.2131095444,-1.8165502566|H,-0.4432227883,0.5702051 679,-2.5915536265||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128604|RMS D=5.424e-009|RMSF=2.190e-005|Dipole=-0.003779,0.1935521,-0.0983223|PG= C01 [X(C6H10)]||@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 18 12:31:13 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" --- TS3 --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1788695315,0.3664252702,-0.3238449887 H,0,-4.2422612535,0.3368272909,-0.5210306625 H,0,-2.8617940364,1.2666098951,0.1934729872 C,0,-0.3622493414,0.4721594704,-0.2185014988 H,0,-0.7835431416,1.3450924799,0.2702658891 H,0,0.7121341545,0.5227481139,-0.3356600999 C,0,-1.0218573336,-0.7395848859,-0.2368913143 H,0,-0.4637086707,-1.6641492186,-0.382005978 C,0,-2.430916858,-0.7925562033,-0.2894924061 H,0,-2.905935866,-1.7558756142,-0.47322484 C,0,-2.424744532,1.2335784042,-2.0991608034 H,0,-2.9257470582,0.4732378482,-2.6861223288 H,0,-3.0230791534,2.1167116116,-1.9132643096 C,0,-1.045024982,1.2871856854,-2.0464787831 H,0,-0.5330115778,2.2131095444,-1.8165502566 H,0,-0.4432227883,0.5702051679,-2.5915536265 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(3,11) 2.3342 calculate D2E/DX2 analytically ! ! R5 R(3,13) 2.2775 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0855 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(4,16) 2.3765 calculate D2E/DX2 analytically ! ! R10 R(5,14) 2.3322 calculate D2E/DX2 analytically ! ! R11 R(5,15) 2.274 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.411 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0832 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3665 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.9538 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 121.7572 calculate D2E/DX2 analytically ! ! A4 A(1,3,11) 64.8427 calculate D2E/DX2 analytically ! ! A5 A(1,3,13) 81.2586 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.3623 calculate D2E/DX2 analytically ! ! A7 A(5,4,7) 121.7822 calculate D2E/DX2 analytically ! ! A8 A(5,4,16) 113.7789 calculate D2E/DX2 analytically ! ! A9 A(6,4,7) 120.9535 calculate D2E/DX2 analytically ! ! A10 A(6,4,16) 85.6284 calculate D2E/DX2 analytically ! ! A11 A(7,4,16) 90.3802 calculate D2E/DX2 analytically ! ! A12 A(4,5,14) 64.9298 calculate D2E/DX2 analytically ! ! A13 A(4,5,15) 81.4313 calculate D2E/DX2 analytically ! ! A14 A(4,7,8) 120.1362 calculate D2E/DX2 analytically ! ! A15 A(4,7,9) 120.7208 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 118.3384 calculate D2E/DX2 analytically ! ! A17 A(1,9,7) 120.7111 calculate D2E/DX2 analytically ! ! A18 A(1,9,10) 120.1365 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 118.3458 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 117.0975 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 98.567 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.198 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6411 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.9018 calculate D2E/DX2 analytically ! ! A25 A(5,14,11) 98.6728 calculate D2E/DX2 analytically ! ! A26 A(5,14,16) 117.0019 calculate D2E/DX2 analytically ! ! A27 A(11,14,15) 120.8941 calculate D2E/DX2 analytically ! ! A28 A(11,14,16) 120.6564 calculate D2E/DX2 analytically ! ! A29 A(15,14,16) 114.2155 calculate D2E/DX2 analytically ! ! A30 A(4,16,14) 62.8549 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,11) -102.0338 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,13) -79.3484 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,11) 100.0881 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,13) 122.7735 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,7) 170.2381 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,10) 0.6925 calculate D2E/DX2 analytically ! ! D7 D(3,1,9,7) -33.5342 calculate D2E/DX2 analytically ! ! D8 D(3,1,9,10) 156.9203 calculate D2E/DX2 analytically ! ! D9 D(1,3,11,12) 14.0727 calculate D2E/DX2 analytically ! ! D10 D(1,3,11,14) -116.926 calculate D2E/DX2 analytically ! ! D11 D(6,4,5,14) 102.0049 calculate D2E/DX2 analytically ! ! D12 D(6,4,5,15) 79.3643 calculate D2E/DX2 analytically ! ! D13 D(7,4,5,14) -100.0623 calculate D2E/DX2 analytically ! ! D14 D(7,4,5,15) -122.703 calculate D2E/DX2 analytically ! ! D15 D(16,4,5,14) 6.2893 calculate D2E/DX2 analytically ! ! D16 D(16,4,5,15) -16.3514 calculate D2E/DX2 analytically ! ! D17 D(5,4,7,8) -156.9799 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,9) 33.4618 calculate D2E/DX2 analytically ! ! D19 D(6,4,7,8) -0.6936 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,9) -170.252 calculate D2E/DX2 analytically ! ! D21 D(16,4,7,8) 84.4358 calculate D2E/DX2 analytically ! ! D22 D(16,4,7,9) -85.1226 calculate D2E/DX2 analytically ! ! D23 D(5,4,16,14) -13.8916 calculate D2E/DX2 analytically ! ! D24 D(6,4,16,14) -127.5267 calculate D2E/DX2 analytically ! ! D25 D(7,4,16,14) 111.4526 calculate D2E/DX2 analytically ! ! D26 D(4,5,14,11) 116.7514 calculate D2E/DX2 analytically ! ! D27 D(4,5,14,16) -14.291 calculate D2E/DX2 analytically ! ! D28 D(4,7,9,1) 0.0095 calculate D2E/DX2 analytically ! ! D29 D(4,7,9,10) 169.7384 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,1) -169.7327 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,10) -0.0038 calculate D2E/DX2 analytically ! ! D32 D(3,11,14,5) 0.0549 calculate D2E/DX2 analytically ! ! D33 D(3,11,14,15) -75.7673 calculate D2E/DX2 analytically ! ! D34 D(3,11,14,16) 128.6857 calculate D2E/DX2 analytically ! ! D35 D(12,11,14,5) -128.6008 calculate D2E/DX2 analytically ! ! D36 D(12,11,14,15) 155.5771 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,16) 0.03 calculate D2E/DX2 analytically ! ! D38 D(13,11,14,5) 75.9252 calculate D2E/DX2 analytically ! ! D39 D(13,11,14,15) 0.1031 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,16) -155.444 calculate D2E/DX2 analytically ! ! D41 D(5,14,16,4) 6.5907 calculate D2E/DX2 analytically ! ! D42 D(11,14,16,4) -113.328 calculate D2E/DX2 analytically ! ! D43 D(15,14,16,4) 89.5945 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178870 0.366425 -0.323845 2 1 0 -4.242261 0.336827 -0.521031 3 1 0 -2.861794 1.266610 0.193473 4 6 0 -0.362249 0.472159 -0.218501 5 1 0 -0.783543 1.345092 0.270266 6 1 0 0.712134 0.522748 -0.335660 7 6 0 -1.021857 -0.739585 -0.236891 8 1 0 -0.463709 -1.664149 -0.382006 9 6 0 -2.430917 -0.792556 -0.289492 10 1 0 -2.905936 -1.755876 -0.473225 11 6 0 -2.424745 1.233578 -2.099161 12 1 0 -2.925747 0.473238 -2.686122 13 1 0 -3.023079 2.116712 -1.913264 14 6 0 -1.045025 1.287186 -2.046479 15 1 0 -0.533012 2.213110 -1.816550 16 1 0 -0.443223 0.570205 -2.591554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081924 0.000000 3 H 1.085581 1.811271 0.000000 4 C 2.820572 3.894141 2.654920 0.000000 5 H 2.654872 3.688561 2.081150 1.085539 0.000000 6 H 3.894161 4.961347 3.688668 1.081936 1.811200 7 C 2.425597 3.407404 2.755975 1.379763 2.158676 8 H 3.390975 4.277931 3.830318 2.144957 3.095689 9 C 1.379801 2.147111 2.158489 2.425681 2.756213 10 H 2.144987 2.483436 3.095457 3.391071 3.830579 11 C 2.114806 2.568662 2.334154 2.893186 2.884469 12 H 2.378200 2.537605 2.987574 3.558184 3.753585 13 H 2.369394 2.567627 2.277505 3.557638 3.221602 14 C 2.892846 3.667764 2.884174 2.114699 2.332173 15 H 3.555134 4.354003 3.218584 2.369352 2.273988 16 H 3.559184 4.332923 3.753777 2.376457 2.984339 6 7 8 9 10 6 H 0.000000 7 C 2.147083 0.000000 8 H 2.483400 1.089682 0.000000 9 C 3.407481 1.411036 2.153634 0.000000 10 H 4.278023 2.153707 2.445651 1.089672 0.000000 11 C 3.668136 3.054425 3.897577 2.716645 3.436866 12 H 4.331432 3.330836 3.992369 2.755164 3.141059 13 H 4.356762 3.869566 4.815604 3.383952 4.133324 14 C 2.568827 2.717157 3.437845 3.055000 3.898505 15 H 2.569192 3.384183 4.134713 3.868847 4.815406 16 H 2.534987 2.755867 3.142429 3.332796 3.995363 11 12 13 14 15 11 C 0.000000 12 H 1.083349 0.000000 13 H 1.082814 1.818733 0.000000 14 C 1.381765 2.146805 2.149083 0.000000 15 H 2.148954 3.083584 2.493809 1.082756 0.000000 16 H 2.146845 2.486217 3.083410 1.083205 1.818743 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379995 1.409981 0.510172 2 1 0 -0.266446 2.480418 0.401407 3 1 0 -0.065121 1.040049 1.480992 4 6 0 -0.379325 -1.410591 0.509273 5 1 0 -0.063651 -1.041100 1.479953 6 1 0 -0.265363 -2.480928 0.399836 7 6 0 -1.259983 -0.705752 -0.285327 8 1 0 -1.845890 -1.222938 -1.044695 9 6 0 -1.260441 0.705283 -0.284855 10 1 0 -1.846588 1.222713 -1.043857 11 6 0 1.456002 0.691391 -0.254778 12 1 0 1.291755 1.242370 -1.172977 13 1 0 1.983904 1.248720 0.508890 14 6 0 1.456941 -0.690373 -0.253201 15 1 0 1.984237 -1.245085 0.512706 16 1 0 1.293972 -1.243844 -1.169959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990523 3.8661833 2.4556413 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.718087407479 2.664476999759 0.964085385160 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.503510434271 4.687311069138 0.758548554641 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.123060373435 1.965407185033 2.798669302659 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -0.716819700087 -2.665631149939 0.962386399263 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -0.120282502954 -1.967394034280 2.796706419118 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -0.501462901713 -4.688275051304 0.755579898300 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 -2.381022420277 -1.333678541312 -0.539189239347 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -3.488225878751 -2.311017064364 -1.974187062749 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 -2.381888543721 1.332792093563 -0.538298642569 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -3.489545813163 2.310592878300 -1.972603238828 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.751444443039 1.306539086168 -0.481460465692 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.441062753699 2.347738461040 -2.216605972144 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.749035015835 2.359739685269 0.961663025363 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.753219134544 -1.304616489825 -0.478480549180 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.749664162188 -2.352870556412 0.968873507427 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.445252936450 -2.350524562899 -2.210901759588 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0464574922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\TS\TS3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860398423 A.U. after 2 cycles NFock= 1 Conv=0.25D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.92D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.53D-07 Max=1.96D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.34D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.06D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=1.69D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05765 -0.95268 -0.92622 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44021 -0.42926 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18496 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21011 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23497 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95268 -0.92622 -0.80597 -0.75185 1 1 C 1S 0.34927 -0.08974 -0.47050 0.36885 0.04090 2 1PX -0.04149 0.11782 0.05597 0.05824 -0.16472 3 1PY -0.09843 0.03983 -0.01116 0.08494 -0.02326 4 1PZ -0.05790 0.03548 0.05756 0.12100 -0.05066 5 2 H 1S 0.12142 -0.01649 -0.22679 0.21658 -0.00767 6 3 H 1S 0.16143 -0.00800 -0.17522 0.23630 -0.03402 7 4 C 1S 0.34939 -0.08887 0.47066 0.36859 -0.04182 8 1PX -0.04147 0.11781 -0.05608 0.05865 0.16478 9 1PY 0.09846 -0.03981 -0.01110 -0.08499 -0.02289 10 1PZ -0.05783 0.03544 -0.05758 0.12101 0.05066 11 5 H 1S 0.16153 -0.00754 0.17528 0.23629 0.03381 12 6 H 1S 0.12147 -0.01608 0.22683 0.21648 0.00702 13 7 C 1S 0.42083 -0.30378 0.28801 -0.26978 -0.18287 14 1PX 0.08915 0.01595 0.08314 0.14994 0.01574 15 1PY 0.06852 -0.06959 -0.20464 -0.20386 0.12146 16 1PZ 0.05901 -0.01157 0.06464 0.17730 -0.00888 17 8 H 1S 0.13875 -0.12352 0.13527 -0.18315 -0.11887 18 9 C 1S 0.42079 -0.30423 -0.28765 -0.26939 0.18344 19 1PX 0.08919 0.01574 -0.08307 0.14982 -0.01630 20 1PY -0.06854 0.06929 -0.20470 0.20410 0.12080 21 1PZ 0.05895 -0.01165 -0.06474 0.17749 0.00854 22 10 H 1S 0.13874 -0.12371 -0.13512 -0.18291 0.11928 23 11 C 1S 0.27698 0.50603 -0.11988 -0.12838 -0.40900 24 1PX -0.04586 0.04501 0.03279 -0.05743 -0.03679 25 1PY -0.06291 -0.14410 -0.08497 0.08287 -0.27847 26 1PZ 0.01262 -0.00497 -0.01089 0.06213 0.00353 27 12 H 1S 0.11889 0.19653 -0.08222 -0.05971 -0.27194 28 13 H 1S 0.11314 0.21059 -0.07955 -0.01934 -0.28973 29 14 C 1S 0.27709 0.50635 0.11882 -0.12753 0.40905 30 1PX -0.04598 0.04471 -0.03285 -0.05733 0.03714 31 1PY 0.06280 0.14393 -0.08536 -0.08339 -0.27842 32 1PZ 0.01247 -0.00524 0.01095 0.06223 -0.00289 33 15 H 1S 0.11325 0.21079 0.07908 -0.01873 0.28969 34 16 H 1S 0.11898 0.19677 0.08193 -0.05907 0.27203 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.23973 0.06019 -0.00931 -0.00412 -0.02876 2 1PX 0.14984 -0.01547 0.08313 0.24069 -0.00959 3 1PY 0.11900 0.34625 0.09883 0.04808 -0.04808 4 1PZ 0.25321 -0.15514 0.15857 0.30708 -0.14816 5 2 H 1S 0.18726 0.26318 0.05778 0.03522 -0.03315 6 3 H 1S 0.24405 -0.14788 0.10437 0.23701 -0.10569 7 4 C 1S -0.23986 0.05992 -0.00910 -0.00430 -0.02878 8 1PX -0.14995 -0.01538 0.08297 0.24099 -0.00982 9 1PY 0.11936 -0.34610 -0.09868 -0.04836 0.04999 10 1PZ -0.25291 -0.15566 0.15898 0.30679 -0.14748 11 5 H 1S -0.24391 -0.14816 0.10484 0.23681 -0.10486 12 6 H 1S -0.18750 0.26303 0.05765 0.03529 -0.03456 13 7 C 1S 0.28063 0.00143 0.02506 -0.01983 0.01997 14 1PX -0.07041 -0.13016 -0.20762 -0.18671 0.14032 15 1PY -0.16649 -0.29721 0.03795 0.28611 0.05532 16 1PZ -0.11738 -0.23191 -0.13219 -0.16013 0.07109 17 8 H 1S 0.25955 0.24403 0.13824 0.04736 -0.10226 18 9 C 1S -0.28060 0.00129 0.02506 -0.01995 0.01957 19 1PX 0.07045 -0.13028 -0.20761 -0.18637 0.14016 20 1PY -0.16682 0.29720 -0.03797 -0.28619 -0.05536 21 1PZ 0.11743 -0.23158 -0.13240 -0.15999 0.07063 22 10 H 1S -0.25968 0.24387 0.13833 0.04702 -0.10221 23 11 C 1S -0.14368 0.01015 -0.00296 -0.02059 -0.02218 24 1PX -0.03163 0.00547 0.20033 -0.10984 0.11541 25 1PY -0.09382 0.09548 0.04530 0.19047 0.56148 26 1PZ 0.05004 -0.13622 0.42597 -0.22217 0.02923 27 12 H 1S -0.12488 0.11890 -0.24200 0.19877 0.16997 28 13 H 1S -0.07756 -0.02116 0.28213 -0.07441 0.25523 29 14 C 1S 0.14380 0.01048 -0.00312 -0.02086 -0.02201 30 1PX 0.03203 0.00566 0.20016 -0.10967 0.11602 31 1PY -0.09342 -0.09600 -0.04394 -0.19099 -0.56133 32 1PZ -0.04939 -0.13637 0.42642 -0.22177 0.03052 33 15 H 1S 0.07767 -0.02124 0.28223 -0.07467 0.25514 34 16 H 1S 0.12453 0.11939 -0.24222 0.19859 0.17019 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44021 -0.42926 1 1 C 1S -0.05066 0.00872 0.05245 -0.00580 -0.01056 2 1PX 0.08774 0.30939 -0.12319 0.07483 0.10569 3 1PY 0.48475 0.04651 0.00944 -0.33020 -0.05574 4 1PZ -0.11749 -0.23502 -0.28771 0.03864 0.23654 5 2 H 1S 0.34743 0.08642 0.05074 -0.27002 -0.06165 6 3 H 1S -0.18656 -0.09730 -0.19736 0.15944 0.18394 7 4 C 1S 0.05076 0.00533 -0.05293 -0.00565 0.01053 8 1PX -0.08732 0.31624 0.10423 0.07388 -0.10612 9 1PY 0.48457 -0.04627 0.01302 0.32964 -0.05791 10 1PZ 0.11808 -0.21716 0.30141 0.03614 -0.23704 11 5 H 1S 0.18689 -0.08519 0.20328 0.15749 -0.18506 12 6 H 1S -0.34732 0.08360 -0.05669 -0.26934 0.06348 13 7 C 1S 0.06364 -0.02111 0.06614 -0.04711 -0.02017 14 1PX 0.14259 0.27666 -0.25966 0.04349 0.14719 15 1PY 0.00398 0.18431 -0.03181 -0.38683 -0.00415 16 1PZ 0.20095 -0.28231 -0.19860 -0.19802 0.13807 17 8 H 1S -0.12667 -0.04612 0.27459 0.22156 -0.16264 18 9 C 1S -0.06377 -0.02507 -0.06494 -0.04681 0.02041 19 1PX -0.14276 0.29231 0.24246 0.04156 -0.14717 20 1PY 0.00407 -0.18556 -0.01901 0.38701 -0.00658 21 1PZ -0.20166 -0.26960 0.21472 -0.19911 -0.13710 22 10 H 1S 0.12706 -0.06292 -0.27045 0.22333 0.16122 23 11 C 1S -0.02237 -0.00995 0.00138 -0.00349 -0.00030 24 1PX -0.00097 -0.30662 -0.11062 -0.16876 -0.15835 25 1PY -0.00450 -0.03409 0.00257 0.10866 -0.00149 26 1PZ -0.04565 0.18164 -0.27537 0.04860 -0.37578 27 12 H 1S 0.02428 -0.08577 0.20255 0.03184 0.27950 28 13 H 1S -0.03561 -0.03115 -0.20471 0.00839 -0.28227 29 14 C 1S 0.02239 -0.01011 -0.00076 -0.00364 0.00036 30 1PX -0.00033 -0.29953 0.12767 -0.16827 0.15866 31 1PY -0.00259 0.03425 0.00107 -0.10870 -0.00043 32 1PZ 0.04533 0.19723 0.26402 0.05010 0.37579 33 15 H 1S 0.03443 -0.01886 0.20603 0.00932 0.28250 34 16 H 1S -0.02468 -0.09752 -0.19681 0.03075 -0.27937 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.05717 0.04502 0.08136 0.01829 -0.04929 2 1PX -0.46770 0.03981 0.47996 -0.02961 -0.34803 3 1PY 0.15974 -0.03977 -0.14467 -0.00660 0.09818 4 1PZ 0.26454 0.03980 -0.28352 0.02104 0.17977 5 2 H 1S 0.04133 -0.00909 -0.00708 0.00187 -0.02134 6 3 H 1S -0.00570 0.09703 -0.01221 0.07271 0.01746 7 4 C 1S 0.05792 0.04389 0.08126 -0.01813 0.04923 8 1PX 0.46833 0.03052 0.47974 0.03078 0.34796 9 1PY 0.16063 0.03665 0.14494 -0.00626 0.09838 10 1PZ -0.26395 0.04527 -0.28353 -0.02189 -0.17986 11 5 H 1S 0.00756 0.09703 -0.01188 -0.07280 -0.01728 12 6 H 1S -0.04136 -0.00834 -0.00708 -0.00183 0.02129 13 7 C 1S 0.00046 -0.00636 0.00421 0.01680 0.05369 14 1PX 0.21003 0.33974 -0.22845 -0.34393 -0.30378 15 1PY 0.03571 0.02173 -0.04752 -0.00955 -0.00307 16 1PZ -0.25701 -0.29404 0.20859 0.29271 0.29851 17 8 H 1S 0.05377 0.00612 0.03357 -0.01096 -0.00103 18 9 C 1S -0.00052 -0.00640 0.00429 -0.01679 -0.05373 19 1PX -0.20307 0.34395 -0.22931 0.34343 0.30368 20 1PY 0.03489 -0.02203 0.04724 -0.00907 -0.00273 21 1PZ 0.25113 -0.29914 0.20934 -0.29224 -0.29849 22 10 H 1S -0.05376 0.00715 0.03357 0.01102 0.00100 23 11 C 1S 0.02475 -0.07545 -0.04529 -0.07026 0.05855 24 1PX 0.22274 0.47497 0.21350 0.48733 -0.34840 25 1PY 0.02160 -0.10018 -0.04205 -0.07035 0.05630 26 1PZ -0.11077 -0.18490 -0.09078 -0.19725 0.14666 27 12 H 1S 0.07527 -0.02410 -0.04264 0.03116 -0.00195 28 13 H 1S 0.05221 -0.01070 -0.04870 0.04314 0.00068 29 14 C 1S -0.02632 -0.07479 -0.04545 0.06999 -0.05842 30 1PX -0.21326 0.47955 0.21480 -0.48695 0.34852 31 1PY 0.02378 0.09985 0.04227 -0.07026 0.05635 32 1PZ 0.10714 -0.18665 -0.09096 0.19676 -0.14629 33 15 H 1S -0.05217 -0.00945 -0.04839 -0.04298 -0.00090 34 16 H 1S -0.07605 -0.02290 -0.04284 -0.03140 0.00197 21 22 23 24 25 V V V V V Eigenvalues -- 0.18496 0.19366 0.20969 0.21011 0.21629 1 1 C 1S -0.03970 -0.14412 0.02834 -0.01965 -0.14552 2 1PX 0.13030 0.22003 -0.00070 0.00934 0.10986 3 1PY 0.22602 0.08916 0.00326 0.03999 0.40401 4 1PZ 0.02736 0.31201 0.00496 -0.01831 -0.07920 5 2 H 1S -0.24686 0.04581 -0.02735 -0.02746 -0.29806 6 3 H 1S 0.07497 -0.20588 -0.01818 0.03918 0.28546 7 4 C 1S 0.03951 -0.14410 -0.03000 -0.01775 -0.14491 8 1PX -0.12995 0.22029 0.00146 0.00914 0.10894 9 1PY 0.22594 -0.08966 0.00057 -0.04018 -0.40391 10 1PZ -0.02669 0.31172 -0.00602 -0.01834 -0.08082 11 5 H 1S -0.07539 -0.20561 0.02084 0.03821 0.28653 12 6 H 1S 0.24701 0.04530 0.02573 -0.02918 -0.29863 13 7 C 1S 0.14331 0.07202 -0.00544 0.02434 0.24150 14 1PX -0.05712 0.29664 -0.00637 0.00131 0.07173 15 1PY 0.56914 -0.06274 -0.03759 -0.01599 -0.15055 16 1PZ -0.04696 0.29525 0.00667 0.00437 0.06918 17 8 H 1S 0.11110 0.31065 -0.01495 -0.02036 -0.16627 18 9 C 1S -0.14321 0.07231 0.00703 0.02396 0.24245 19 1PX 0.05726 0.29672 0.00685 0.00108 0.07268 20 1PY 0.56923 0.06183 -0.03644 0.01855 0.15084 21 1PZ 0.04782 0.29526 -0.00601 0.00485 0.07005 22 10 H 1S -0.11058 0.31087 0.01404 -0.02123 -0.16611 23 11 C 1S -0.01087 0.00311 -0.20591 -0.01862 -0.01586 24 1PX 0.00025 -0.01151 0.06243 -0.17460 0.00067 25 1PY 0.02363 0.00153 0.62654 -0.04122 -0.01625 26 1PZ -0.00047 -0.00451 -0.03904 -0.39825 0.04797 27 12 H 1S -0.00326 -0.00730 -0.17775 -0.36051 0.06336 28 13 H 1S -0.00914 0.00551 -0.15268 0.41744 -0.02834 29 14 C 1S 0.01089 0.00304 0.20433 -0.03133 -0.01640 30 1PX -0.00024 -0.01134 -0.07385 -0.16961 0.00046 31 1PY 0.02360 -0.00217 0.62783 0.00145 0.01604 32 1PZ 0.00052 -0.00451 0.01291 -0.39989 0.04768 33 15 H 1S 0.00903 0.00522 0.17807 0.40709 -0.02798 34 16 H 1S 0.00334 -0.00754 0.15528 -0.37044 0.06341 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23497 0.23825 1 1 C 1S 0.21294 0.16694 0.39983 0.00868 0.18645 2 1PX -0.23164 0.01908 0.04572 -0.01089 0.05093 3 1PY -0.03779 -0.11609 0.14256 0.01548 0.36966 4 1PZ -0.34172 0.15108 0.14497 0.01117 -0.00757 5 2 H 1S -0.14916 0.00158 -0.38441 -0.00046 -0.43403 6 3 H 1S 0.20216 -0.31414 -0.32150 0.00283 -0.02476 7 4 C 1S -0.21364 -0.16710 0.39958 -0.00807 -0.18665 8 1PX 0.23217 -0.01939 0.04592 0.01058 -0.05085 9 1PY -0.03953 -0.11541 -0.14269 0.01530 0.36983 10 1PZ 0.34130 -0.15115 0.14469 -0.01131 0.00818 11 5 H 1S -0.20098 0.31409 -0.32117 -0.00306 0.02452 12 6 H 1S 0.14806 -0.00091 -0.38429 -0.00009 0.43435 13 7 C 1S 0.35251 0.34030 -0.00615 -0.07414 -0.15122 14 1PX 0.24892 -0.13154 -0.05836 0.04257 -0.07859 15 1PY -0.03133 0.05546 0.03325 0.00500 -0.28473 16 1PZ 0.17424 -0.15560 -0.08058 0.07045 -0.10188 17 8 H 1S -0.04815 -0.39968 -0.05191 0.11464 -0.11061 18 9 C 1S -0.35170 -0.34057 -0.00659 0.07338 0.15172 19 1PX -0.24849 0.13141 -0.05816 -0.04240 0.07867 20 1PY -0.03087 0.05527 -0.03325 0.00439 -0.28435 21 1PZ -0.17373 0.15557 -0.08039 -0.07025 0.10150 22 10 H 1S 0.04790 0.39985 -0.05134 -0.11366 0.10997 23 11 C 1S 0.00720 0.08870 0.09875 0.47104 0.02671 24 1PX 0.01916 0.03853 0.02248 0.13226 -0.00500 25 1PY -0.00763 -0.02381 0.06811 -0.03065 -0.04029 26 1PZ -0.00282 0.01457 -0.01965 0.06233 -0.02918 27 12 H 1S -0.00452 -0.03569 -0.10325 -0.25324 -0.01889 28 13 H 1S -0.00311 -0.07152 -0.07808 -0.40810 0.02336 29 14 C 1S -0.00707 -0.08901 0.09957 -0.47044 -0.02676 30 1PX -0.01921 -0.03846 0.02250 -0.13190 0.00499 31 1PY -0.00772 -0.02368 -0.06766 -0.03143 -0.04017 32 1PZ 0.00273 -0.01447 -0.01957 -0.06262 0.02919 33 15 H 1S 0.00307 0.07167 -0.07823 0.40759 -0.02323 34 16 H 1S 0.00430 0.03608 -0.10376 0.25253 0.01885 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S 0.09232 0.00220 0.10247 0.31140 2 1PX -0.12649 0.00624 0.04588 0.02318 3 1PY 0.14354 0.02389 -0.01227 -0.08949 4 1PZ -0.22882 -0.00844 0.05747 0.17341 5 2 H 1S -0.19941 -0.02630 -0.06107 -0.10412 6 3 H 1S 0.17217 0.01155 -0.12955 -0.38392 7 4 C 1S 0.09232 0.00461 0.10080 -0.31191 8 1PX -0.12674 -0.00303 0.04637 -0.02366 9 1PY -0.14280 0.02490 0.01010 -0.08954 10 1PZ -0.22888 0.01250 0.05615 -0.17382 11 5 H 1S 0.17209 -0.02050 -0.12681 0.38470 12 6 H 1S -0.19883 0.02245 -0.06227 0.10436 13 7 C 1S -0.29832 -0.01194 0.01775 -0.06296 14 1PX 0.06778 -0.01167 -0.03744 0.19804 15 1PY 0.24321 -0.02431 -0.01392 0.05207 16 1PZ 0.12804 -0.01506 -0.02726 0.26145 17 8 H 1S 0.39613 -0.01287 -0.04986 0.28402 18 9 C 1S -0.29808 0.01331 0.01723 0.06273 19 1PX 0.06829 0.00899 -0.03948 -0.19783 20 1PY -0.24369 -0.02313 0.01587 0.05194 21 1PZ 0.12843 0.01301 -0.02990 -0.26122 22 10 H 1S 0.39662 0.00910 -0.05248 -0.28359 23 11 C 1S -0.04538 -0.12023 -0.35507 -0.06397 24 1PX -0.00381 0.16211 -0.05776 0.01052 25 1PY -0.03321 -0.00369 -0.27293 -0.01550 26 1PZ 0.00759 0.45234 0.03222 -0.00113 27 12 H 1S 0.04590 0.43913 0.35912 0.05591 28 13 H 1S 0.04105 -0.25900 0.34044 0.05507 29 14 C 1S -0.04457 0.09509 -0.36296 0.06573 30 1PX -0.00369 -0.16560 -0.04672 -0.01025 31 1PY 0.03305 0.01411 0.27266 -0.01685 32 1PZ 0.00735 -0.44942 0.06286 0.00095 33 15 H 1S 0.04039 0.28251 0.32187 -0.05676 34 16 H 1S 0.04518 -0.41318 0.38908 -0.05771 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12399 2 1PX 0.03123 0.98516 3 1PY 0.03046 -0.00297 1.08814 4 1PZ 0.03544 0.02444 -0.04793 1.07106 5 2 H 1S 0.55285 0.07269 0.80677 -0.10554 0.86536 6 3 H 1S 0.55218 0.24650 -0.30650 0.70783 -0.00635 7 4 C 1S -0.03375 -0.04136 0.02944 0.01849 0.01343 8 1PX -0.04142 -0.22935 0.07224 0.12789 0.01323 9 1PY -0.02948 -0.07236 0.02699 0.04465 0.00996 10 1PZ 0.01854 0.12797 -0.04459 -0.11500 -0.00218 11 5 H 1S 0.00453 0.00086 -0.01639 0.00241 0.00060 12 6 H 1S 0.01342 0.01321 -0.00995 -0.00218 0.00219 13 7 C 1S -0.00276 0.00241 0.01311 -0.00890 0.04892 14 1PX 0.00708 0.00218 -0.01876 0.01473 -0.00310 15 1PY -0.00747 0.02566 0.01551 0.00070 0.06703 16 1PZ -0.01579 0.02082 0.00113 -0.01485 0.00974 17 8 H 1S 0.03982 -0.05912 -0.02668 -0.02002 -0.01274 18 9 C 1S 0.29849 -0.33398 -0.25608 -0.27042 -0.01342 19 1PX 0.36407 0.19658 -0.34405 -0.51645 -0.01604 20 1PY 0.23883 -0.30641 -0.06657 -0.18096 -0.00252 21 1PZ 0.25178 -0.62767 -0.12783 0.07649 -0.00266 22 10 H 1S -0.01269 0.01420 0.00701 0.02011 -0.01992 23 11 C 1S 0.01380 0.10910 -0.04827 -0.06670 -0.00497 24 1PX -0.13457 -0.39982 0.14897 0.22198 0.00253 25 1PY 0.01944 0.08577 -0.01731 -0.04989 0.00107 26 1PZ 0.04819 0.17413 -0.05809 -0.09434 -0.00027 27 12 H 1S 0.00662 0.01375 -0.00269 -0.01070 0.00616 28 13 H 1S -0.00041 0.02494 -0.00041 -0.01252 0.00681 29 14 C 1S -0.00426 0.00870 0.00407 -0.01254 0.00903 30 1PX 0.03241 0.00860 -0.00733 0.01809 0.00546 31 1PY 0.00091 -0.02252 0.01019 0.01455 0.01366 32 1PZ -0.01398 -0.00307 0.00280 -0.00972 -0.00217 33 15 H 1S 0.00894 0.03430 -0.01413 -0.02074 -0.00196 34 16 H 1S 0.00886 0.03353 -0.01346 -0.01846 -0.00234 6 7 8 9 10 6 3 H 1S 0.85082 7 4 C 1S 0.00452 1.12396 8 1PX 0.00088 0.03115 0.98518 9 1PY 0.01640 -0.03050 0.00288 1.08809 10 1PZ 0.00241 0.03545 0.02432 0.04794 1.07126 11 5 H 1S 0.04878 0.55218 0.24673 0.30617 0.70787 12 6 H 1S 0.00060 0.55285 0.07299 -0.80667 -0.10606 13 7 C 1S -0.01652 0.29855 -0.33401 0.25618 -0.27027 14 1PX 0.03882 0.36409 0.19634 0.34440 -0.51647 15 1PY -0.01704 -0.23885 0.30692 -0.06649 0.18056 16 1PZ -0.03439 0.25177 -0.62747 0.12761 0.07687 17 8 H 1S 0.00759 -0.01270 0.01418 -0.00703 0.02010 18 9 C 1S 0.00167 -0.00276 0.00242 -0.01311 -0.00891 19 1PX -0.02997 0.00709 0.00221 0.01876 0.01480 20 1PY -0.00607 0.00749 -0.02566 0.01553 -0.00068 21 1PZ 0.00072 -0.01580 0.02080 -0.00112 -0.01491 22 10 H 1S 0.07757 0.03983 -0.05914 0.02668 -0.01999 23 11 C 1S 0.00526 -0.00427 0.00868 -0.00408 -0.01253 24 1PX -0.02210 0.03246 0.00870 0.00740 0.01821 25 1PY -0.00138 -0.00093 0.02248 0.01018 -0.01455 26 1PZ 0.01224 -0.01397 -0.00299 -0.00281 -0.00984 27 12 H 1S 0.00112 0.00878 0.03330 0.01338 -0.01836 28 13 H 1S 0.00599 0.00900 0.03450 0.01424 -0.02084 29 14 C 1S -0.00851 0.01369 0.10896 0.04831 -0.06666 30 1PX 0.05378 -0.13454 -0.39994 -0.14936 0.22192 31 1PY 0.00733 -0.01944 -0.08587 -0.01741 0.04992 32 1PZ -0.01919 0.04795 0.17359 0.05794 -0.09415 33 15 H 1S 0.00585 -0.00046 0.02485 0.00040 -0.01251 34 16 H 1S 0.00252 0.00670 0.01400 0.00273 -0.01088 11 12 13 14 15 11 5 H 1S 0.85078 12 6 H 1S -0.00633 0.86534 13 7 C 1S 0.00166 -0.01343 1.10054 14 1PX -0.02993 -0.01601 -0.05275 1.00956 15 1PY 0.00607 0.00251 -0.02900 0.02695 0.99308 16 1PZ 0.00065 -0.00268 -0.03464 0.00523 0.02302 17 8 H 1S 0.07759 -0.01992 0.56718 -0.42533 -0.38000 18 9 C 1S -0.01652 0.04892 0.28493 -0.01676 0.48757 19 1PX 0.03884 -0.00308 -0.01646 0.36994 -0.01322 20 1PY 0.01709 -0.06705 -0.48759 0.01396 -0.64800 21 1PZ -0.03440 0.00970 0.03074 -0.24249 0.01614 22 10 H 1S 0.00758 -0.01274 -0.01954 0.00767 -0.01994 23 11 C 1S -0.00851 0.00903 -0.00626 -0.03936 -0.00582 24 1PX 0.05386 0.00542 0.01329 0.21609 0.02335 25 1PY -0.00735 -0.01366 -0.00012 -0.02932 -0.00582 26 1PZ -0.01928 -0.00212 -0.00549 -0.08634 -0.01116 27 12 H 1S 0.00253 -0.00232 0.00161 0.00250 -0.00098 28 13 H 1S 0.00584 -0.00198 0.00204 0.00866 0.00212 29 14 C 1S 0.00534 -0.00499 -0.00181 -0.02103 -0.00431 30 1PX -0.02231 0.00259 0.00222 -0.00764 0.00050 31 1PY 0.00132 -0.00106 0.00069 0.02391 0.00600 32 1PZ 0.01240 -0.00023 0.00570 -0.00267 -0.00784 33 15 H 1S 0.00616 0.00680 0.00802 -0.03153 -0.00797 34 16 H 1S 0.00100 0.00622 0.00072 -0.02834 -0.00433 16 17 18 19 20 16 1PZ 1.05070 17 8 H 1S -0.56432 0.86250 18 9 C 1S 0.03108 -0.01953 1.10057 19 1PX -0.24249 0.00767 -0.05281 1.00955 20 1PY -0.01691 0.01994 0.02900 -0.02691 0.99310 21 1PZ 0.31148 -0.01001 -0.03458 0.00522 -0.02305 22 10 H 1S -0.01001 -0.01511 0.56719 -0.42548 0.38014 23 11 C 1S 0.02949 0.00346 -0.00182 -0.02100 0.00427 24 1PX -0.17245 -0.00329 0.00220 -0.00775 -0.00048 25 1PY 0.02463 0.00007 -0.00067 -0.02385 0.00598 26 1PZ 0.06742 0.00161 0.00572 -0.00278 0.00784 27 12 H 1S -0.00105 0.00307 0.00072 -0.02813 0.00426 28 13 H 1S -0.00720 0.00248 0.00801 -0.03169 0.00793 29 14 C 1S 0.02367 0.00421 -0.00624 -0.03933 0.00578 30 1PX 0.01319 -0.02532 0.01330 0.21631 -0.02312 31 1PY -0.02096 -0.00143 0.00013 0.02934 -0.00576 32 1PZ 0.00320 0.00859 -0.00547 -0.08625 0.01104 33 15 H 1S 0.03345 0.00014 0.00203 0.00865 -0.00211 34 16 H 1S 0.02088 0.00669 0.00161 0.00245 0.00099 21 22 23 24 25 21 1PZ 1.05072 22 10 H 1S -0.56410 0.86250 23 11 C 1S 0.02365 0.00422 1.11901 24 1PX 0.01326 -0.02531 0.01101 1.02284 25 1PY 0.02093 0.00143 0.05839 0.00969 1.02273 26 1PZ 0.00328 0.00864 -0.00611 0.03909 -0.00803 27 12 H 1S 0.02068 0.00670 0.55442 -0.14481 0.39557 28 13 H 1S 0.03358 0.00015 0.55474 0.38400 0.39953 29 14 C 1S 0.02947 0.00346 0.30556 -0.07355 -0.49433 30 1PX -0.17259 -0.00331 -0.07443 0.66158 -0.05124 31 1PY -0.02463 -0.00007 0.49430 0.05233 -0.64644 32 1PZ 0.06737 0.00160 0.02971 -0.22453 0.02095 33 15 H 1S -0.00719 0.00247 -0.00969 0.01893 0.01499 34 16 H 1S -0.00102 0.00309 -0.00745 0.01684 0.01203 26 27 28 29 30 26 1PZ 1.11568 27 12 H 1S -0.69561 0.85618 28 13 H 1S 0.59442 -0.01058 0.86254 29 14 C 1S 0.03085 -0.00744 -0.00973 1.11898 30 1PX -0.22484 0.01685 0.01912 0.01122 1.02285 31 1PY -0.01925 -0.01201 -0.01500 -0.05836 -0.00961 32 1PZ 0.19350 0.00268 -0.01896 -0.00602 0.03894 33 15 H 1S -0.01897 0.07695 -0.02605 0.55472 0.38378 34 16 H 1S 0.00261 -0.02616 0.07688 0.55450 -0.14380 31 32 33 34 31 1PY 1.02278 32 1PZ 0.00826 1.11575 33 15 H 1S -0.39759 0.59592 0.86257 34 16 H 1S -0.39747 -0.69463 -0.01060 0.85613 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12399 2 1PX 0.00000 0.98516 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07106 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86536 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85082 7 4 C 1S 0.00000 1.12396 8 1PX 0.00000 0.00000 0.98518 9 1PY 0.00000 0.00000 0.00000 1.08809 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.07126 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85078 12 6 H 1S 0.00000 0.86534 13 7 C 1S 0.00000 0.00000 1.10054 14 1PX 0.00000 0.00000 0.00000 1.00956 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99308 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05070 17 8 H 1S 0.00000 0.86250 18 9 C 1S 0.00000 0.00000 1.10057 19 1PX 0.00000 0.00000 0.00000 1.00955 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99310 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05072 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02284 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02273 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11568 27 12 H 1S 0.00000 0.85618 28 13 H 1S 0.00000 0.00000 0.86254 29 14 C 1S 0.00000 0.00000 0.00000 1.11898 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02278 32 1PZ 0.00000 1.11575 33 15 H 1S 0.00000 0.00000 0.86257 34 16 H 1S 0.00000 0.00000 0.00000 0.85613 Gross orbital populations: 1 1 1 C 1S 1.12399 2 1PX 0.98516 3 1PY 1.08814 4 1PZ 1.07106 5 2 H 1S 0.86536 6 3 H 1S 0.85082 7 4 C 1S 1.12396 8 1PX 0.98518 9 1PY 1.08809 10 1PZ 1.07126 11 5 H 1S 0.85078 12 6 H 1S 0.86534 13 7 C 1S 1.10054 14 1PX 1.00956 15 1PY 0.99308 16 1PZ 1.05070 17 8 H 1S 0.86250 18 9 C 1S 1.10057 19 1PX 1.00955 20 1PY 0.99310 21 1PZ 1.05072 22 10 H 1S 0.86250 23 11 C 1S 1.11901 24 1PX 1.02284 25 1PY 1.02273 26 1PZ 1.11568 27 12 H 1S 0.85618 28 13 H 1S 0.86254 29 14 C 1S 1.11898 30 1PX 1.02285 31 1PY 1.02278 32 1PZ 1.11575 33 15 H 1S 0.86257 34 16 H 1S 0.85613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268353 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865357 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850821 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268489 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850781 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865341 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153881 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862500 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153938 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862496 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280259 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856178 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862537 0.000000 0.000000 0.000000 14 C 0.000000 4.280370 0.000000 0.000000 15 H 0.000000 0.000000 0.862570 0.000000 16 H 0.000000 0.000000 0.000000 0.856129 Mulliken charges: 1 1 C -0.268353 2 H 0.134643 3 H 0.149179 4 C -0.268489 5 H 0.149219 6 H 0.134659 7 C -0.153881 8 H 0.137500 9 C -0.153938 10 H 0.137504 11 C -0.280259 12 H 0.143822 13 H 0.137463 14 C -0.280370 15 H 0.137430 16 H 0.143871 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015470 4 C 0.015389 7 C -0.016381 9 C -0.016434 11 C 0.001025 14 C 0.000931 APT charges: 1 1 C -0.219588 2 H 0.154884 3 H 0.122216 4 C -0.219868 5 H 0.122257 6 H 0.154921 7 C -0.194185 8 H 0.154242 9 C -0.194543 10 H 0.154287 11 C -0.303555 12 H 0.135607 13 H 0.150734 14 C -0.303891 15 H 0.150641 16 H 0.135768 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057511 4 C 0.057309 7 C -0.039943 9 C -0.040257 11 C -0.017213 14 C -0.017482 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5318 Y= 0.0006 Z= 0.1476 Tot= 0.5519 N-N= 1.440464574922D+02 E-N=-2.461428213477D+02 KE=-2.102711129945D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057652 -1.075197 2 O -0.952684 -0.971449 3 O -0.926219 -0.941264 4 O -0.805967 -0.818324 5 O -0.751846 -0.777573 6 O -0.656497 -0.680203 7 O -0.619258 -0.613083 8 O -0.588258 -0.586495 9 O -0.530478 -0.499584 10 O -0.512341 -0.489800 11 O -0.501743 -0.505160 12 O -0.462304 -0.453858 13 O -0.461045 -0.480556 14 O -0.440209 -0.447703 15 O -0.429259 -0.457715 16 O -0.327539 -0.360858 17 O -0.325334 -0.354734 18 V 0.017317 -0.260073 19 V 0.030665 -0.254564 20 V 0.098260 -0.218330 21 V 0.184958 -0.168030 22 V 0.193656 -0.188123 23 V 0.209694 -0.151782 24 V 0.210108 -0.236973 25 V 0.216291 -0.211613 26 V 0.218231 -0.178886 27 V 0.224917 -0.243721 28 V 0.229019 -0.244551 29 V 0.234965 -0.245844 30 V 0.238253 -0.188999 31 V 0.239730 -0.207072 32 V 0.244464 -0.201780 33 V 0.244623 -0.228571 34 V 0.249270 -0.209647 Total kinetic energy from orbitals=-2.102711129945D+01 Exact polarizability: 62.766 -0.003 67.157 6.710 0.000 33.562 Approx polarizability: 52.483 -0.009 60.151 7.638 -0.003 24.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.9338 -2.4150 -0.9122 -0.6679 -0.0041 0.8375 Low frequencies --- 4.0288 144.9112 200.4927 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5121347 4.9032263 3.6308847 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.9338 144.9108 200.4927 Red. masses -- 6.8313 2.0448 4.7304 Frc consts -- 3.6243 0.0253 0.1120 IR Inten -- 15.7154 0.5762 2.1980 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 0.24 -0.15 -0.11 2 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 0.26 -0.14 -0.11 3 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 0.03 -0.10 -0.01 4 6 0.33 0.09 -0.09 0.07 0.05 0.05 -0.24 -0.15 0.10 5 1 -0.25 -0.07 0.17 0.10 0.12 0.02 -0.03 -0.11 0.01 6 1 0.10 0.06 -0.07 0.06 0.04 0.14 -0.26 -0.14 0.10 7 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 -0.12 -0.08 0.06 8 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 -0.23 -0.04 0.12 9 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 0.12 -0.08 -0.06 10 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 0.22 -0.04 -0.12 11 6 -0.31 0.14 0.12 0.07 -0.04 0.16 -0.02 0.21 0.09 12 1 0.19 -0.05 -0.08 0.20 0.21 0.29 0.17 0.30 0.09 13 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 0.09 0.09 0.12 14 6 -0.31 -0.14 0.12 -0.07 -0.04 -0.16 0.02 0.21 -0.09 15 1 0.19 0.05 -0.08 -0.02 -0.28 -0.37 -0.09 0.09 -0.12 16 1 0.19 0.05 -0.08 -0.20 0.21 -0.30 -0.17 0.30 -0.09 4 5 6 A A A Frequencies -- 272.3091 355.0637 406.8432 Red. masses -- 2.6562 2.7487 2.0295 Frc consts -- 0.1160 0.2042 0.1979 IR Inten -- 0.4118 0.6345 1.2557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.16 -0.02 0.22 -0.01 -0.05 0.01 0.06 2 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 0.06 0.00 0.09 3 1 -0.12 -0.22 0.14 -0.02 0.47 0.07 -0.29 -0.02 0.13 4 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 0.05 0.01 -0.06 5 1 -0.13 0.22 0.14 -0.02 -0.47 0.07 0.28 -0.02 -0.13 6 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 -0.06 0.00 -0.09 7 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 0.03 0.12 8 1 0.33 -0.04 -0.21 0.19 0.11 -0.10 -0.39 -0.01 0.36 9 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 0.03 -0.12 10 1 0.33 0.04 -0.21 0.19 -0.11 -0.10 0.39 -0.01 -0.36 11 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 0.02 12 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 -0.18 -0.06 0.01 13 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 -0.17 0.03 0.01 14 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 -0.02 15 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 0.17 0.03 -0.01 16 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 0.18 -0.06 -0.01 7 8 9 A A A Frequencies -- 467.3756 592.3919 661.8843 Red. masses -- 3.6319 2.3565 1.0869 Frc consts -- 0.4674 0.4872 0.2806 IR Inten -- 3.5573 3.2335 6.0049 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 2 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 3 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 4 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 5 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 6 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 7 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 8 1 0.25 0.07 -0.22 -0.22 -0.05 -0.08 0.03 0.00 -0.01 9 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 10 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 11 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.08 -0.08 13 1 -0.29 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 14 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 16 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.07 -0.08 10 11 12 A A A Frequencies -- 712.9346 796.7472 863.0995 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7506 0.0023 9.0536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 2 1 0.32 -0.10 -0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 3 1 -0.29 0.16 0.18 -0.36 0.14 0.20 -0.02 -0.01 0.01 4 6 -0.01 0.04 0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 5 1 -0.29 -0.16 0.18 0.36 0.14 -0.20 -0.02 0.01 0.01 6 1 0.32 0.10 -0.31 -0.40 -0.11 0.33 0.00 0.00 0.01 7 6 -0.05 0.01 0.03 0.07 0.02 -0.03 0.01 0.00 0.00 8 1 0.28 0.02 -0.24 -0.05 0.01 0.06 -0.03 0.00 0.03 9 6 -0.05 -0.01 0.03 -0.07 0.02 0.03 0.01 0.00 0.00 10 1 0.28 -0.02 -0.24 0.05 0.01 -0.06 -0.03 0.00 0.03 11 6 0.03 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 0.03 12 1 -0.01 -0.02 -0.02 0.03 -0.02 -0.03 0.04 -0.42 -0.26 13 1 0.04 0.01 -0.04 0.06 0.02 -0.04 -0.22 0.42 -0.16 14 6 0.03 0.00 -0.02 -0.02 0.01 0.01 0.01 0.00 0.03 15 1 0.04 -0.01 -0.04 -0.06 0.02 0.04 -0.22 -0.42 -0.16 16 1 -0.01 0.02 -0.02 -0.03 -0.02 0.03 0.04 0.42 -0.26 13 14 15 A A A Frequencies -- 897.9068 924.1986 926.9169 Red. masses -- 1.2696 1.1335 1.0663 Frc consts -- 0.6031 0.5704 0.5397 IR Inten -- 8.9505 26.7417 0.8806 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 2 1 0.32 -0.02 0.06 0.45 -0.03 -0.02 0.00 0.00 0.02 3 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 4 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 5 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.05 -0.01 -0.02 6 1 0.32 0.02 0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 7 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 8 1 0.20 0.06 -0.19 -0.33 -0.02 0.26 0.00 0.02 -0.03 9 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 10 1 0.20 -0.06 -0.20 -0.34 0.02 0.27 0.00 0.02 0.03 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 12 1 -0.23 -0.01 0.07 -0.09 0.02 0.03 0.46 -0.02 -0.13 13 1 -0.21 0.03 0.10 -0.08 -0.02 0.05 -0.45 0.02 0.25 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 15 1 -0.21 -0.03 0.10 -0.07 0.02 0.04 0.45 0.02 -0.25 16 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 16 17 18 A A A Frequencies -- 954.7013 973.5221 1035.5744 Red. masses -- 1.3243 1.4211 1.1316 Frc consts -- 0.7112 0.7936 0.7150 IR Inten -- 5.4695 2.0793 0.7575 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 -0.03 -0.03 0.02 2 1 0.04 0.11 0.42 -0.17 0.01 0.05 0.20 -0.08 -0.27 3 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 0.39 -0.02 -0.12 4 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 0.03 -0.03 -0.02 5 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 -0.39 -0.02 0.12 6 1 0.04 -0.11 0.42 0.17 0.01 -0.05 -0.19 -0.08 0.27 7 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 -0.01 0.02 0.02 8 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 -0.03 0.07 0.00 9 6 -0.04 0.02 0.03 -0.10 0.02 0.08 0.01 0.02 -0.02 10 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 0.03 0.07 0.00 11 6 0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 -0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 0.10 13 1 0.20 -0.02 -0.10 0.00 -0.02 0.01 -0.28 0.05 0.16 14 6 0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 0.02 -0.11 0.00 -0.02 -0.01 0.28 0.05 -0.16 16 1 0.20 0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 -0.10 19 20 21 A A A Frequencies -- 1047.8410 1092.2344 1092.6232 Red. masses -- 1.4832 1.2139 1.3309 Frc consts -- 0.9595 0.8532 0.9361 IR Inten -- 10.1504 110.8731 2.5172 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.04 -0.05 0.02 0.05 0.07 -0.03 -0.04 2 1 0.39 0.05 0.28 0.23 -0.04 -0.14 -0.34 0.03 0.11 3 1 -0.15 -0.31 -0.10 0.31 -0.04 -0.10 -0.35 0.14 0.16 4 6 -0.01 0.10 0.04 -0.06 -0.02 0.05 -0.06 -0.03 0.03 5 1 0.15 -0.31 0.10 0.35 0.06 -0.12 0.30 0.13 -0.14 6 1 -0.39 0.05 -0.28 0.27 0.04 -0.16 0.30 0.03 -0.08 7 6 -0.01 -0.06 -0.07 0.00 -0.01 -0.02 0.01 0.02 0.00 8 1 -0.04 -0.21 0.06 0.00 -0.05 0.00 0.00 0.08 -0.04 9 6 0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 0.02 0.01 10 1 0.04 -0.20 -0.06 0.00 0.06 0.01 0.00 0.07 0.04 11 6 0.03 0.00 -0.01 -0.04 0.01 0.02 0.09 -0.01 -0.02 12 1 -0.20 0.04 0.05 0.34 -0.08 -0.10 -0.37 0.02 0.08 13 1 -0.13 0.02 0.08 0.29 -0.07 -0.15 -0.29 0.10 0.14 14 6 -0.03 0.00 0.01 -0.05 -0.01 0.02 -0.08 -0.01 0.02 15 1 0.13 0.01 -0.08 0.32 0.08 -0.17 0.24 0.09 -0.12 16 1 0.20 0.04 -0.05 0.39 0.09 -0.11 0.32 0.00 -0.06 22 23 24 A A A Frequencies -- 1132.3865 1176.4825 1247.8585 Red. masses -- 1.4927 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3254 3.2343 0.8769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 -0.04 -0.02 -0.05 0.00 -0.05 2 1 0.03 0.00 -0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 3 1 0.07 -0.04 -0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 4 6 0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 5 1 -0.07 -0.04 0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 6 1 -0.03 0.00 0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 7 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 8 1 -0.01 -0.01 0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 9 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 10 1 0.01 -0.01 -0.01 -0.20 -0.60 -0.13 0.26 0.55 0.22 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.03 -0.44 -0.17 0.04 0.00 -0.01 0.01 0.01 0.00 13 1 -0.14 0.46 -0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.14 0.46 0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 16 1 -0.03 -0.44 0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0938 1306.1169 1324.1281 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1552 1.0480 1.1491 IR Inten -- 4.1876 0.3253 23.8759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 3 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 4 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 6 1 -0.16 0.01 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 7 6 0.04 0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 9 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 0.02 0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 13 1 0.03 0.00 -0.02 -0.08 0.43 -0.23 0.07 -0.39 0.29 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.03 0.00 -0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.28 16 1 0.02 -0.01 0.00 0.11 -0.44 0.22 0.15 -0.40 0.26 28 29 30 A A A Frequencies -- 1328.2349 1388.7467 1444.0198 Red. masses -- 1.1036 2.1700 3.9015 Frc consts -- 1.1471 2.4657 4.7932 IR Inten -- 9.6853 15.5254 1.3785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 -0.03 0.08 0.06 2 1 0.26 0.00 0.42 0.25 -0.06 0.41 0.24 0.02 0.05 3 1 0.15 0.44 0.09 0.01 0.32 0.01 0.25 -0.08 -0.09 4 6 0.03 -0.02 0.03 -0.10 0.07 -0.12 -0.03 -0.08 0.06 5 1 -0.15 0.44 -0.09 0.01 -0.32 0.01 0.25 0.08 -0.09 6 1 -0.26 0.00 -0.42 0.25 0.06 0.41 0.24 -0.02 0.05 7 6 0.02 -0.03 0.03 0.07 0.12 0.07 -0.05 0.22 -0.04 8 1 -0.06 0.17 -0.05 0.15 -0.18 0.18 0.09 -0.03 -0.01 9 6 -0.02 -0.03 -0.03 0.07 -0.12 0.07 -0.05 -0.22 -0.04 10 1 0.06 0.17 0.05 0.15 0.18 0.18 0.09 0.03 -0.01 11 6 0.00 0.00 0.00 -0.02 -0.04 0.01 0.07 0.26 -0.03 12 1 0.00 -0.02 -0.01 0.08 0.03 0.02 -0.30 -0.06 -0.12 13 1 0.00 0.00 0.01 0.05 0.02 -0.08 -0.14 -0.04 0.31 14 6 0.00 0.00 0.00 -0.02 0.04 0.01 0.07 -0.26 -0.03 15 1 0.00 0.00 -0.01 0.05 -0.02 -0.08 -0.14 0.04 0.31 16 1 0.00 -0.02 0.01 0.08 -0.03 0.02 -0.30 0.05 -0.12 31 32 33 A A A Frequencies -- 1605.9573 1609.6790 2704.7700 Red. masses -- 8.9531 7.0479 1.0872 Frc consts -- 13.6048 10.7595 4.6861 IR Inten -- 1.6002 0.1673 0.7783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.15 -0.13 0.20 0.18 0.20 0.00 -0.01 0.01 2 1 -0.05 -0.10 -0.04 -0.02 0.16 -0.09 0.01 0.09 0.00 3 1 -0.12 0.14 -0.02 0.09 -0.16 0.09 -0.05 0.05 -0.14 4 6 -0.12 0.14 -0.13 -0.20 0.19 -0.20 0.00 -0.01 -0.01 5 1 -0.11 -0.13 -0.01 -0.09 -0.16 -0.09 0.05 0.05 0.14 6 1 -0.05 0.09 -0.05 0.02 0.16 0.09 -0.01 0.09 0.00 7 6 0.14 -0.35 0.12 0.25 -0.21 0.24 0.00 0.00 0.00 8 1 -0.01 -0.03 0.07 -0.08 0.37 0.00 -0.02 -0.02 -0.03 9 6 0.14 0.35 0.13 -0.25 -0.20 -0.23 0.00 0.00 0.00 10 1 -0.01 0.02 0.07 0.08 0.37 0.00 0.02 -0.02 0.03 11 6 -0.01 0.39 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.05 12 1 -0.08 0.00 -0.19 0.00 0.02 0.01 0.06 -0.26 0.39 13 1 0.11 0.00 0.18 -0.05 0.03 0.02 0.24 0.28 0.33 14 6 -0.01 -0.39 0.01 -0.01 -0.01 0.01 0.02 0.00 0.05 15 1 0.11 0.00 0.18 0.06 0.03 -0.02 -0.24 0.27 -0.33 16 1 -0.08 0.00 -0.19 0.00 0.02 -0.02 -0.06 -0.26 -0.38 34 35 36 A A A Frequencies -- 2708.7094 2711.7344 2735.9044 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8812 IR Inten -- 26.4737 9.9716 86.9212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 2 1 -0.05 -0.36 0.01 -0.05 -0.36 0.01 0.01 0.06 0.00 3 1 0.18 -0.16 0.53 0.16 -0.16 0.48 -0.01 0.01 -0.03 4 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.01 0.00 5 1 0.18 0.16 0.52 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 6 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 7 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 9 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 10 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 1 0.00 0.01 -0.02 0.02 -0.07 0.10 -0.06 0.27 -0.39 13 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 15 1 -0.03 0.04 -0.04 -0.06 0.07 -0.09 -0.25 0.29 -0.35 16 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0685 2758.4992 2762.6045 Red. masses -- 1.0730 1.0531 1.0517 Frc consts -- 4.7881 4.7215 4.7289 IR Inten -- 65.8522 90.9893 28.7831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 2 1 -0.02 -0.16 0.01 -0.04 -0.29 0.03 0.06 0.50 -0.05 3 1 0.04 -0.03 0.11 -0.02 0.04 -0.07 0.11 -0.13 0.32 4 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 5 1 -0.04 -0.03 -0.11 -0.02 -0.03 -0.07 -0.10 -0.13 -0.32 6 1 0.02 -0.16 -0.01 -0.03 0.28 0.03 -0.06 0.50 0.05 7 6 0.03 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 8 1 -0.37 -0.32 -0.47 0.16 0.14 0.20 -0.01 0.00 -0.01 9 6 -0.03 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 10 1 0.37 -0.32 0.47 0.16 -0.14 0.20 0.03 -0.02 0.03 11 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 12 1 0.01 -0.02 0.04 -0.07 0.21 -0.36 0.04 -0.13 0.21 13 1 -0.01 -0.01 -0.02 0.19 0.20 0.28 -0.11 -0.11 -0.16 14 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 15 1 0.01 -0.01 0.02 0.18 -0.19 0.27 0.11 -0.11 0.16 16 1 -0.01 -0.02 -0.04 -0.06 -0.21 -0.35 -0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7604 2771.6866 2774.2160 Red. masses -- 1.0704 1.0499 1.0525 Frc consts -- 4.8172 4.7521 4.7724 IR Inten -- 117.8382 24.8498 140.2661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.01 0.01 2 1 0.01 0.09 -0.01 0.06 0.52 -0.05 -0.03 -0.24 0.03 3 1 0.07 -0.07 0.19 0.10 -0.12 0.30 -0.06 0.07 -0.18 4 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 5 1 0.07 0.07 0.21 0.09 0.11 0.29 0.06 0.08 0.19 6 1 0.01 -0.11 -0.02 0.06 -0.50 -0.05 0.03 -0.27 -0.03 7 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.33 0.29 0.42 -0.04 -0.03 -0.05 0.04 0.03 0.05 9 6 -0.03 0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.33 -0.29 0.42 -0.03 0.03 -0.04 -0.04 0.03 -0.05 11 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 12 1 0.03 -0.10 0.16 -0.04 0.12 -0.21 0.07 -0.22 0.36 13 1 -0.07 -0.07 -0.11 0.13 0.13 0.19 -0.20 -0.22 -0.30 14 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 15 1 -0.07 0.08 -0.11 0.12 -0.12 0.17 0.21 -0.23 0.32 16 1 0.03 0.10 0.17 -0.03 -0.11 -0.19 -0.07 -0.23 -0.38 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.25682 466.80177 734.93681 X 0.99964 -0.00014 0.02685 Y 0.00014 1.00000 -0.00001 Z -0.02685 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18555 0.11785 Rotational constants (GHZ): 4.39905 3.86618 2.45564 1 imaginary frequencies ignored. Zero-point vibrational energy 339292.2 (Joules/Mol) 81.09279 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.49 288.46 391.79 510.86 585.36 (Kelvin) 672.45 852.32 952.30 1025.75 1146.34 1241.81 1291.89 1329.71 1333.62 1373.60 1400.68 1489.96 1507.61 1571.48 1572.04 1629.25 1692.69 1795.39 1867.67 1879.21 1905.12 1911.03 1998.09 2077.62 2310.61 2315.97 3891.56 3897.22 3901.58 3936.35 3959.61 3968.86 3974.77 3976.43 3987.83 3991.47 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135648 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099764 Sum of electronic and zero-point Energies= 0.242090 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212625 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.778 77.512 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.816 11.937 Vibration 1 0.616 1.908 2.738 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129356D-45 -45.888214 -105.661516 Total V=0 0.357388D+14 13.553140 31.207258 Vib (Bot) 0.329552D-58 -58.482076 -134.659957 Vib (Bot) 1 0.140129D+01 0.146528 0.337393 Vib (Bot) 2 0.994339D+00 -0.002465 -0.005677 Vib (Bot) 3 0.708876D+00 -0.149430 -0.344075 Vib (Bot) 4 0.517908D+00 -0.285748 -0.657958 Vib (Bot) 5 0.435891D+00 -0.360622 -0.830364 Vib (Bot) 6 0.361693D+00 -0.441659 -1.016958 Vib (Bot) 7 0.254033D+00 -0.595110 -1.370292 Vib (V=0) 0.910494D+01 0.959277 2.208817 Vib (V=0) 1 0.198782D+01 0.298377 0.687040 Vib (V=0) 2 0.161297D+01 0.207627 0.478079 Vib (V=0) 3 0.136747D+01 0.135918 0.312962 Vib (V=0) 4 0.121988D+01 0.086317 0.198753 Vib (V=0) 5 0.116333D+01 0.065701 0.151283 Vib (V=0) 6 0.111711D+01 0.048095 0.110743 Vib (V=0) 7 0.106083D+01 0.025647 0.059054 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128066 11.807807 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002422 0.000004358 -0.000017524 2 1 -0.000001908 0.000004473 0.000003727 3 1 0.000009699 0.000007701 -0.000065430 4 6 0.000007712 0.000025143 -0.000014176 5 1 -0.000009397 -0.000017824 0.000034268 6 1 -0.000001005 0.000000000 0.000006477 7 6 0.000037711 -0.000015614 0.000014637 8 1 0.000003296 -0.000000593 0.000006406 9 6 -0.000036790 0.000013559 -0.000025026 10 1 0.000004122 -0.000003515 -0.000000043 11 6 -0.000028421 0.000013086 0.000023855 12 1 -0.000006683 -0.000002440 0.000024511 13 1 0.000001616 -0.000018437 0.000031338 14 6 -0.000025008 -0.000002642 0.000043784 15 1 0.000017342 0.000025001 -0.000019328 16 1 0.000030137 -0.000032257 -0.000047477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065430 RMS 0.000021900 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051275 RMS 0.000012239 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.14521 0.00275 0.00715 0.00742 0.00939 Eigenvalues --- 0.01160 0.01417 0.01475 0.01768 0.01885 Eigenvalues --- 0.02216 0.02446 0.02721 0.02856 0.03499 Eigenvalues --- 0.03914 0.04582 0.05646 0.06025 0.06890 Eigenvalues --- 0.07848 0.08248 0.08813 0.09407 0.10906 Eigenvalues --- 0.11006 0.11466 0.13920 0.20666 0.23018 Eigenvalues --- 0.24719 0.25415 0.26264 0.26576 0.27237 Eigenvalues --- 0.27614 0.27865 0.27938 0.40776 0.55994 Eigenvalues --- 0.57760 0.65919 Eigenvectors required to have negative eigenvalues: A4 R4 R9 A5 D40 1 -0.31219 -0.29900 -0.26346 -0.24659 0.23845 R10 R17 A8 R13 A12 1 -0.20761 0.19552 0.18817 -0.18688 -0.18112 Angle between quadratic step and forces= 66.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097161 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R2 2.05145 0.00000 0.00000 -0.00004 -0.00004 2.05141 R3 2.60745 0.00000 0.00000 -0.00007 -0.00007 2.60738 R4 4.41091 -0.00005 0.00000 -0.00253 -0.00253 4.40839 R5 4.30386 -0.00004 0.00000 -0.00399 -0.00399 4.29987 R6 2.05137 0.00000 0.00000 0.00004 0.00004 2.05141 R7 2.04456 0.00000 0.00000 -0.00003 -0.00003 2.04454 R8 2.60737 0.00000 0.00000 0.00001 0.00001 2.60738 R9 4.49085 0.00001 0.00000 0.00161 0.00161 4.49246 R10 4.40717 0.00000 0.00000 0.00122 0.00122 4.40839 R11 4.29721 0.00002 0.00000 0.00265 0.00265 4.29987 R12 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R13 2.66647 0.00004 0.00000 0.00013 0.00013 2.66661 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.04723 -0.00001 0.00000 -0.00004 -0.00004 2.04720 R16 2.04622 0.00000 0.00000 -0.00003 -0.00003 2.04619 R17 2.61116 0.00002 0.00000 -0.00002 -0.00002 2.61114 R18 2.04611 0.00002 0.00000 0.00008 0.00008 2.04619 R19 2.04696 0.00005 0.00000 0.00024 0.00024 2.04720 A1 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A2 2.11104 0.00001 0.00000 0.00008 0.00008 2.11113 A3 2.12506 -0.00001 0.00000 0.00014 0.00014 2.12521 A4 1.13172 -0.00002 0.00000 0.00102 0.00102 1.13274 A5 1.41823 -0.00001 0.00000 0.00171 0.00171 1.41994 A6 1.97855 0.00000 0.00000 0.00007 0.00007 1.97862 A7 2.12550 0.00000 0.00000 -0.00029 -0.00029 2.12521 A8 1.98582 0.00001 0.00000 0.00070 0.00070 1.98652 A9 2.11104 0.00000 0.00000 0.00009 0.00009 2.11113 A10 1.49450 0.00000 0.00000 0.00071 0.00071 1.49520 A11 1.57743 -0.00002 0.00000 -0.00093 -0.00093 1.57650 A12 1.13324 0.00000 0.00000 -0.00050 -0.00050 1.13274 A13 1.42124 -0.00001 0.00000 -0.00130 -0.00130 1.41995 A14 2.09677 0.00000 0.00000 0.00008 0.00008 2.09686 A15 2.10698 -0.00001 0.00000 -0.00013 -0.00013 2.10684 A16 2.06539 0.00001 0.00000 0.00006 0.00006 2.06545 A17 2.10681 0.00001 0.00000 0.00004 0.00004 2.10684 A18 2.09678 0.00000 0.00000 0.00008 0.00008 2.09686 A19 2.06552 -0.00001 0.00000 -0.00007 -0.00007 2.06545 A20 2.04374 -0.00002 0.00000 -0.00077 -0.00077 2.04297 A21 1.72032 0.00000 0.00000 0.00081 0.00081 1.72113 A22 1.99313 0.00000 0.00000 0.00012 0.00012 1.99325 A23 2.10558 0.00001 0.00000 0.00016 0.00016 2.10574 A24 2.11013 -0.00001 0.00000 -0.00001 -0.00001 2.11013 A25 1.72216 -0.00001 0.00000 -0.00103 -0.00103 1.72113 A26 2.04207 0.00000 0.00000 0.00089 0.00089 2.04296 A27 2.11000 0.00000 0.00000 0.00013 0.00013 2.11013 A28 2.10585 0.00001 0.00000 -0.00011 -0.00011 2.10574 A29 1.99344 -0.00001 0.00000 -0.00019 -0.00019 1.99325 A30 1.09702 -0.00001 0.00000 -0.00067 -0.00067 1.09635 D1 -1.78083 0.00000 0.00000 0.00023 0.00023 -1.78059 D2 -1.38489 0.00001 0.00000 -0.00004 -0.00004 -1.38493 D3 1.74687 0.00000 0.00000 -0.00039 -0.00039 1.74647 D4 2.14280 0.00001 0.00000 -0.00066 -0.00066 2.14214 D5 2.97122 0.00001 0.00000 0.00038 0.00038 2.97159 D6 0.01209 0.00000 0.00000 0.00010 0.00010 0.01219 D7 -0.58528 0.00001 0.00000 0.00103 0.00103 -0.58425 D8 2.73878 0.00000 0.00000 0.00076 0.00076 2.73953 D9 0.24561 0.00000 0.00000 0.00173 0.00173 0.24734 D10 -2.04074 -0.00001 0.00000 0.00137 0.00137 -2.03938 D11 1.78032 0.00001 0.00000 0.00027 0.00027 1.78059 D12 1.38517 0.00000 0.00000 -0.00024 -0.00024 1.38493 D13 -1.74642 0.00001 0.00000 -0.00006 -0.00006 -1.74647 D14 -2.14157 0.00000 0.00000 -0.00057 -0.00057 -2.14214 D15 0.10977 0.00000 0.00000 -0.00094 -0.00094 0.10883 D16 -0.28539 -0.00001 0.00000 -0.00145 -0.00145 -0.28684 D17 -2.73982 0.00000 0.00000 0.00028 0.00028 -2.73953 D18 0.58402 0.00001 0.00000 0.00023 0.00023 0.58425 D19 -0.01211 0.00000 0.00000 -0.00008 -0.00008 -0.01219 D20 -2.97146 0.00001 0.00000 -0.00014 -0.00014 -2.97159 D21 1.47368 0.00000 0.00000 0.00018 0.00018 1.47386 D22 -1.48567 0.00000 0.00000 0.00013 0.00013 -1.48554 D23 -0.24245 0.00000 0.00000 0.00205 0.00205 -0.24041 D24 -2.22576 0.00000 0.00000 0.00157 0.00157 -2.22419 D25 1.94521 0.00000 0.00000 0.00143 0.00143 1.94665 D26 2.03770 0.00001 0.00000 0.00168 0.00168 2.03937 D27 -0.24942 0.00000 0.00000 0.00208 0.00208 -0.24735 D28 0.00017 -0.00001 0.00000 -0.00016 -0.00016 0.00000 D29 2.96249 0.00000 0.00000 0.00012 0.00012 2.96261 D30 -2.96239 -0.00001 0.00000 -0.00022 -0.00022 -2.96261 D31 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D32 0.00096 0.00000 0.00000 -0.00096 -0.00096 0.00000 D33 -1.32239 -0.00001 0.00000 -0.00126 -0.00126 -1.32365 D34 2.24599 0.00000 0.00000 -0.00074 -0.00074 2.24525 D35 -2.24451 0.00001 0.00000 -0.00074 -0.00074 -2.24525 D36 2.71533 0.00000 0.00000 -0.00104 -0.00104 2.71429 D37 0.00052 0.00001 0.00000 -0.00052 -0.00052 0.00000 D38 1.32514 0.00000 0.00000 -0.00149 -0.00149 1.32365 D39 0.00180 0.00000 0.00000 -0.00180 -0.00180 0.00000 D40 -2.71301 0.00000 0.00000 -0.00128 -0.00128 -2.71429 D41 0.11503 0.00000 0.00000 -0.00097 -0.00097 0.11406 D42 -1.97795 0.00000 0.00000 -0.00020 -0.00020 -1.97815 D43 1.56372 0.00000 0.00000 0.00021 0.00021 1.56393 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003151 0.001800 NO RMS Displacement 0.000972 0.001200 YES Predicted change in Energy=-2.186512D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C6H10|SJH115|18-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||TS3| |0,1|C,-3.1788695315,0.3664252702,-0.3238449887|H,-4.2422612535,0.3368 272909,-0.5210306625|H,-2.8617940364,1.2666098951,0.1934729872|C,-0.36 22493414,0.4721594704,-0.2185014988|H,-0.7835431416,1.3450924799,0.270 2658891|H,0.7121341545,0.5227481139,-0.3356600999|C,-1.0218573336,-0.7 395848859,-0.2368913143|H,-0.4637086707,-1.6641492186,-0.382005978|C,- 2.430916858,-0.7925562033,-0.2894924061|H,-2.905935866,-1.7558756142,- 0.47322484|C,-2.424744532,1.2335784042,-2.0991608034|H,-2.9257470582,0 .4732378482,-2.6861223288|H,-3.0230791534,2.1167116116,-1.9132643096|C 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VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 18 12:31:17 2018.